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VcJ| idcJ’rorDB

Step-by-s’rep guide
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Database of validation results for ligands and non-standard residues in the Protein Data Bank. ...
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ValidatorDB: Search by Molecule Annotation

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Step-by-step guide of ligand annotation validation with ValidatorDB (http://ncbr.muni.cz/ValidatorDB). Validation results for molecules with specific annotations.

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ValidatorDB: Search by Molecule Annotation

  1. 1. VcJ| idcJ’rorDB Step-by-s’rep guide
  2. 2. I. I'm looking for the validation results for all molecules with a specific annotation
  3. 3. ,. First T me Wiki Manua Database of validation results for ligands and non-standard residues in the Protein Data Bank. Database last updated 16I10I2014: 104126 enlies from PDB. org, 2A3597 molemtes relevant for validaion, 17991 models from wwPDB CCD. The rnoiewies deemed relevant tor valdation are al hgands and non-standard residues wan reasonable size [more than SIX heavy atoms) Standard ammo aads and nucleotides are not covered The vaidatton is performed agaiist models from wwPDE Chemical Component Dictionary twwPDB CCD) The database is updated weekly Quick Help Samples Overview Details by Molecule Details by PDB Entry This is the Validatorm’ synopsis page. Access different tabs for overviews and statistical evaluation of the validation results. in graphical or tabular form, specific results can be examined in deeper detail by accessing the Validatorm’ specifics page Different sections of the web page after interactive guides indicated by E which give a quick walk through all the main elements of the page. Further help is provided by the info icons 0. Many tool tips are available by hovering over any graphical or textual element in the Interface. Refer to the Wiki for any clarifications (especially Terminology and user Interface). First Time User? Check out the First Time User Hesentntion. X @2014 David Sehnal Click the Search tab. ..
  4. 4. Ulde FIVSI Time U567 VWKI Manual Validator°3 Database of validation results for ligands and non-standard residues in the Protein Data Bank. Database last updated 1€I10I2014: 104126 entriestrom PDB org. 243597 molecules relevanttorvalidation. 17997 models from wwPDB (:00 The molecules deemed relevant for validation are all ligands and non-standard residues with reasonable sl: e more than six heavy atomsi Standard amino acids and nucleotides are not covered The validation IS perrormed against models from 'f'lPDB chemical Component Dictionary IWWPDB ccoi The database IS updated 'lEekF/ Quick Help Samples Search Overview Details by Molecule Details by PDB Entry MOIOCLIII Annotation Valtlatlon resuls for molecules wltl Search by PDB Entry Molecule Identifier PDB Entry and Molecule Annotation Specific e""°'i'l°"S o 2014 David Setinal Select the criterion Search by Molecule Annotation.
  5. 5. Ulde FIVSI Time User VVIKl MBHUBI Validator°B Database of validation results for ligands and non-standard residues in the Protein Data Bank. Database last updated 16I10I2014: 104126 entriesfrom PDB org. 243597 molecules relevantforvalidation. 17997 models from wwPDB (:00 The molecules deemed relevant tor validation are all hgands and non-standard residues with reasonable size more than SIX heavy atomsi Standard amino acids and nucleotides are not covered The validation IS pervormed aganst models from WWPDB Chemical Component Dictionary IWWPDB CCDl The database IS updated weekly Quick Help Samples Search Overview Details by Molecule Details by PDB Entry Search by PDB Entry Molecule Identifier Molecule Annotation PDB Entry and Molecule Annotation Search by Molecule Annotation Validation results for molecules with specific annotations Molecule Annotations A list olmolecules identified by their residue 3-letter codes. separated by a newline ora comma. 0 Enter some molecules In New Tab Request up to 10 items to get instantaneous results [QLIIX Seardn). Larger searmes might take several minutes to complete [Slow Search]. © 2014 David Sehnal Fill in annotations of molecules you are interested in and separate them with either a comma or a new line. Capitalization does not matter.
  6. 6. G6 First Time US6l VVIKI Manual Validator°B Database of validation results for ligands and non-standard residues in the Protein Data Bank. Database last updated 16/10/2014: 104126 entries from PDB org. 243597 molecules relevanllorvalidation. 17997 models from wwPDB COD ‘rite nidieciiies deemed relevanttor Validation are air ligands and nonstandard residiies with reasonable si: e imore than si- neaw alDl1lSl Standard amino acids and nucleotides are not covered The validation ls perrormed against niodeis front wt-/ nos crieniicai Component Dictionary‘ l'l‘IPDB ccoi Tne database is updated i-ieeidy Quick Help Samples Search Overview Details by Molecule Details by PDB Entry Search by PDB Entry Molecule Identifier Molecule Annotation PDB Entry and Molecule Annotation Search by Molecule Annotation] oexampiet Elfimlllfil Validatioii io: -sure 'i: ii i*'iolci: uii: -s rn 5:1-i: i'ii: ai‘no‘ations Molecule Annotations i entered MAN A list ofmolecules identified by their residue 3-letter codes. separated by a newline or a comma, 0 © 2014 David Sehnal Click Example 1 for the sample of MAN (alpha-D-mannose) and click Search.
  7. 7. Validator°3 -JS°~ Search — MAN Overview Details Processmg warnings (88) validated 6114 molecules. using 1 model. in 1410 PDB entries. Analyzed IFICDMDIEKE Structure Missing Only Atoms Wrong Chiralily Wrong Chirallty (Carbon) - I 1 1 Correct cmramy Foreign mm Alternate Conformation I 0 IO 20 30 40 SO 60 70 80 90 100 %of residues CSV Only calegones mm al leasl 0 5% representalmn ave shown Use me csv mm In mew all am @2014 Demo Sehnal At first you can see the overview of validation results for all MAN molecules in PDB. Some of them contain errors. By clicking Summary you can inspect the results into higher details.
  8. 8. Va| idator°B -“SON Search — MAN Overview Summary Details Processing Warnings (88) MAN [ LIgandExpo l PDBQ l MOLQ] [€114 molettlles ln 1-110 PDB entrles l 88 warnings] [C5‘—lr: CJ, ; l aIpha—d—mannose ] [ChIraIAtoms ti‘; C1 C2 C3 C4 C5] [ Expenmehtal Coordlnatesl Analyzed Incomplete Structure Missing Only Atoms Wrong Chlrallty I I comm — — I Wrong ctttrautv (Carbon) I C5 Correct Chirality Foreign Atom I Alternate Conformation O6 0 20 40 60 80 I00 "4: of residues CSV Inwnolete $II'| ldIllB Comilete Smictuie Conan Chinility lfliuinu Only Alum: lfliuinn Rina: Denevienle Wrong Chinility Arum Substiiiltian Foreign Arum Dflfeienl Naming (Tolenntl - 2 A summary validation report is available for each set of validated molecules (just MAN in our case). Siibstitiitions in 2: uiolei-. uIe(x) °”5-We
  9. 9. Va| idator°B -“SON Search — MAN Overview Summary Details Processing Warnings (88) MAN [LigandExpol PDBQl MOLQ] l: t1lJl‘70lt [l_I0‘lr_~l'_l[lJlpl1fl—lj*l"lHl'1l70SE‘] lpnual At, . amlngs ] n ntal L‘ol: tnjlnat«: -s ] Awvlsd Incomplete Structure Missing Only Atoms 7 complete 05 C2 Wrong Chlrallly - Wrong chirality (Carbon) - correctcmramv C6 C4 03 Foreign Atom | There are 61 14 MAN molecules within 1410 PDB entries, ~ 3% are incomplete, missing either an atom, or exhibiting serious structural errors. Inoonvlete Structure 12"} ‘ ,1,‘ Correct Cliiialily Illiuing Only Alum! Mining Ring: Degenuale Wrong Chiiality Arum Substliimbn Foreign Arom Dliferent Naming (Tolernntl S 2 2 law Missing Moms in In nIo| ewle(s) Chirnlily Enon in In irioIs: liIe(s) C1 971% 423 substitutions in 2: nloleeuIe(s) 01 951-1, 22 06 43-1, 1
  10. 10. Va| idator°B -J80” Search — MAN Overview Summary Details Processing Warnings (88) MAN [LigandExpol PDBQl MoLo 1 [131 14 l‘7Ci‘E‘[Lll [l'_I{(‘l(_~l'_l[lJlpl1]rlj—l"lJl'll7OSE‘] [‘J1Il»]| A: i:ims tau tgl lg‘; in ‘:4 la ; L H enine” 1 i. -tamiiwgsl n ’« pl L': t] [ ’: ,~lpe’-ni -nial i, ‘ol: tnji'la: t:-s] Analyzed incomplete Structure Missing Only Atoms Wrong Chlrallty wrong chiraiity (carouni I I complete 05 C2 — — Correct Clllrallty Foreign Atom | Inoonvlete Structure Convlete Structure Correct Cliiiality Mining Only Ataml Mining Ring: Degenuate Atom Substltimbn Foreign Atom Dliferelil Naming 2 Cliirnlily Enon iii In irioIs: liIe(s) C3 D.5‘I¢2 substitutions in 2: iiloleeuIe(s) 01 951-1, 22 06 43-1, 1
  11. 11. £ JSON Va| idator°B 3' cicesslrig ‘, "."c‘l"1 ngs laliii i'Zwel"ulel'i Summari Details MAN , ll]J’1U§XDCl 3:39 l D -llIlO : .nalyzeo 1 O2 / / 05 $2 ll1EC')1Dl€1€S! ILl(! t:'E C M ssirg on y Atcn-s iowiplete Structure C C 5 4 3 itrotig C'll'allKV Wicng owe it, l: ElC| Cl“il correct C’ll’allty Foreign Atom and finally 90% of them are complete and have correct chirality. Complete Structure Drrrerent Naming Inconplete Structure $': ',[’, l Correct chirality Dege Wrong chirality Atom Substitution Foreign Atom 3 (Tolerant) . . X’: ‘ah; -‘ Missing Only Atoms Missing Rings ‘C T. l . . hue. . 5‘ 1,. . Missing Atoms in I71 mol! cule|5) « l In ‘gm chirality Errors in $33 riioleculelsl '1 Eli! I‘ < Substitutions in 21 moleculelsl :7 t "5
  12. 12. Va| idator°B -“SON Search — MAN Overview Processing Warnings (83) MAN [LIgandExpol PDBQl MOLQ ] [E114 lnolettlles in 1410 PDB entries l 88 warnings] n [£: ;,-l(; (,! ,3 l aIpna—d—r*rannose ] [i': nlraIAtoms til Cl ['2 C3 C4 C5] [ Expelrmental Coordinates] Analyzed 91 Incomplete Structure I E Mlsslng only Atoms I / C1 ’ 02 complete structure 05 C2 Wrong Chlrallty - I I wrong cniralitv (Caroonr C I C5 C / C3“ 0 Correct Clilralrty 6 4 3 FW9" AW" I é Alternate Conformation | 06 O4 0 20 40 so so 100 “ta of residues CSV Collect Chinslity Mining Only Atom: lfliuinn Ring: Denetiuite ‘T '6" " Wrong chirality Atom Subsotimbn Foreign Atom Dflfeient Naming o n S 2 llliuiiia Atom in in IIo| e4:1le(s) You can inspect any category of results by clicking on the Details tab. Alternatively, you can simply click on the appropriate bar in the plot, or on the appropriate category in the table below. Click Details tab. °”5-"-
  13. 13. Validator°B Searcl“ MAN t61® All l. lotl‘s rn 611-1 molecules 1-110 PDB entries #R Id 1 a 1 4_3_5o52 l a 1 4_4_5D63 l a 1 4_5_5D74 l a 1 4_s_5oas l at>r_2_so79 l abr_3_5D92 l abr_8_5 l 69 I agnri_l 0_3696 lagm_ll_3. lagm_l2_37l8 lagm_l3_3729 lagm_l4_3740 lagm_l5_375l lagnri_l6_37S2 lagm_l7_37T’3 rAN Su in in a ri Details Drocessrng ‘dings r88r Validated Molecule MAN 472 N I D MAN 473 N I E MAN 474 N I F MAN 475 N I G MAN 270 B I C MAN 271 B IZC MAN 276 B I: D MAN 482 A IIE MAN 483 A I’F MAN 484 A I’H MAN 485 A MAN 485 A MAN 487 A MAN 488 A MAN 489 A -, ~ -, ~ to to to to to to to to to to to to E JSON tit; @l: l* 2 All Molecules BMA 471 N IC MAN 472 N I’D M/ -‘tN472NIDMAN473NIE MAN 473 N I EMAN 474 N IF MAN 475 N I G N[3Z2E9BiC MAN 27DBlC MAN 270 B I’C MAN 271 B i C BGC275BiD MAN 278BlD BMA 479 A I C MAN 482 A l E MAN 482 A I’E. M/-KN 483 A l F MAN 481 AIGMAN 484AIH SER 443 AMAN 485 A SER 444 AMAN 485 A THR 452 A MAN 487 A SER 453 AMAN 488 A SER 455 AMAN 489 A LLJ‘-l [, —,rl, l Cielrr‘: The filters at the top of the page allows you to display only the results of interest, based on category of validation results or molecule information.
  14. 14. V1/lkl Manual flJSON Gun Search — MAN Overview summary Details Processing warnings(88) MAN (6114) V All Moms in 6114 molecules,1410 PDB entries Filter Id (llqn) Molecule (123 A or A) X n H All Moms in 6114 molecules, 1410 PDB entries - T 1 m4_3_5os2 - m4_4_5os3 I m4_5_5n74 Complete Structure In 5918 molecules. 1381 PDB enlnes 1I“.5.5035 » Correct chirality in 5485 molecules, 1326 PDB entries m'_2__, m9 » Correct Chlrallly (Tolerant) in 5485 molecules, 1326 PDB entries MN 270 B kc 1abr_3_5092 » Wrong Chlrality In 433 molecules. 207 PDB entries , MAN271BiIC mi-8-5169 » Wrong Chirallty on C In 433 molecules, 207 PDB entrles MN 276 ND 1agm_1o_3s9s » substnutions in 23 molecules. 9 PDB entnes MAN 482Al: E Z Z2'§Zi"e£‘n"T1Zi255%‘fo$‘fi. '§$L‘Z1§3337P§§Be§$1'§§s MAN 1., ,._1z_; m; » Zero Model Rmsd In 1 molecules. {PDB entnes Mm 434,11“ '‘9''‘-“‘-3729 Wm Processing Warning in 55 molecules‘ 30 PDB entries 4‘ ‘35“ 1agm_14_374o T ' :1 435 A 1agm_15_3751 MAN 487A 2 THR 452A. MAN 437 A 1agm_16_3762 I MAN 488A 2 sea 453 A, MAN 433 A 1agm_17_3773 MAN 489A 2 sea 455 A, MAN 439 A V @2014 David Sennal Let us focus on 0 class of Degenerate structures.
  15. 15. Va| idator°B 'JS°~ Search — MAN Overview summary Details Processing warnings(88) MAN (6114) V » Degenerate in 22 molecules. 15 PDB entries V Fil1erld(1tqn) Molecule(123AorAi X n Id Vfllled Mahala IR AI Mnleuha "| ‘|5_2_Z557 3 NAG 333 A. MAN 334 A, MAN 335 A 1fI]5_3_2568 3 MAN 334 A, MAN 335 A, BMA 336 A "| ‘|8_2_2557 3 NAG 333 A. MAN 334 A, MAN 335 A 1fI18_3_Z568 3 MAN 334 A, MAN 335 A, BMA 336 A 1iev_5_463ll 3 BMA 613 A. MAN 615 A, NAG 616 A 1iiIc_12_7759 Z NAG 478 A. MAN 483 A 2 NAG 478 B. MAN 483 B 6 GLN 391 B, ASN 393 B. ARG 394 B, BMA 480 B, MAN 481 B, MAN 482 B 5 ASN 393 B, ARG 394 B, GLN 395 B. MAN 481 B, MAN 482 B 1n7d_4_4753 Z BMA 2032 A, MAN 2035 A 1ws_1_3265 Z MAN 201 A, MAN 202 A 1ws_3_3278 2 MAN 203 B, MAN 204 B 1ws_5_3291 Z MAN 205 C, MAN 206 C 1q8v_2_37Z5 Z MAN 253 A, MAN 254 A 1yfl_8_8022 2 MAN 3287 A. MAN 3288 A v @2014 David Sennal Clicking any molecule will show a single molecule validation report, where all the details can be inspected.
  16. 16. £JSON ‘ V173 . .<a'~, .:A: A “J Civerviex. ’ SL| l‘1l‘1al Detalls 3rc: cessinq l. "i. la<'iir'ios 188i MAN(611-1i _ _ at ld llq5_2_2S5T 91 l1q5_3_2568 E lfq8_2_255T / Cl [02 llq8_3_2S68 05 C2 1iev_5_463D | l 1I'Ji: _12_T759 C C livi: _27_8lD4 C I 5 C / KO 6 4 3 1Ivg_17_7716 V | 5 1Ivg_18_773T’ - 06 04 1nTi1_4_4753 iovs_I_32s5 101/S_3_3278 Model Info Molecules in Input Motif ‘ms 5 329‘ li1AN[C5HigO5] GLN 391 B ASN 393 B ARG 39-1 B BMA 480 ‘ 8 1-3 25 aipna-d-manrrose B MAN 481 B MAN .182 E q v___ 7 Coommales ' _Expenmema‘ _ T15 i“orr‘co. ii1 no . muse‘ l anaiized one its ‘W-9.3.3023 Chiral Atoms (:21 — C1 C2 C3 C4 C5 ' _ v isrriri: sir‘. LigandExpo | PDB o| l.10L 9 ‘J 3 Mom Info 1-1 £9.11; Selri‘: Input structure - PDB 91 info input motif - PDB 9 This MAN 481 B molecule of l| VG entry exhibits serious structural errors with unnatural bond lengths and atom occupancies. Let's go back to see something more interesting. Press Esc.
  17. 17. VaIidator°3 E Search — MAN Overview summary Details Processing warnings(88) MAN (6114) V » Degenerate in 22 molecules, 15 PDB entries Finer Id (1tqn) Molecule (123 A or A) X n H All Motifs in 6114 molecules. 1410 PDB entries A 1fq5_2_Z557 Incomplete Structure in 196 molecules, 91 PDB entries w 334A, MAN 335A » Missing Only Atoms in 174 molecules, 76 PDB entries "‘'5—3—25“ )2 Degenerate in 22 molecules, 15 PDB entries N 335 "r5”“”“ 1fq8_2_2557 T oi 334A, MAN 335A Complete Structure In 5918 molecules. 1381 PDB entries "*|3—3—Z555 » Correct chirality in 5485 molecules. 1326 PDB entries N 335 -“AW 33“ 1iev_5_4s3n ” C°"°‘-1 Cl“ 1 A V 615 A, NAG 616A 1iiIi: _12_7759 433A 1iiIc_Z7_81M 433 5 1iiIg_17_7716 » substitutions in 23 molecules. 9 PDB entries N 393 B. ARG 394 B, BMA 430 B, MAN 431 B, MAN 432 B _ » Foreign Atoms in 5510 molecules. 1313 PDB entries ''‘'‘-'-'3-7737 » No Foreign Atoms in 408 molecules, 147 PDB entries 63“ 5'6"" 395 B'"“" ‘W BMA" ‘82 B , ,.7,, _._4753 » Zero Model Rmsd in 1 molecules. 1 PDB entries M 2935;. ‘M-'-3255 Witn Processing Warning in 55 molecules. 30 PDB entries N 2°“ 1avs_3_3276 T ' KN 204 5 1avs_5_3291 2 MAN 205 cum zoec 1q8v_2_3725 2 MAN 253 AMAN 254 A im_3_aoz2 2 MAN 3231 A, uiAN 3233 A V © 2014 David Sennal Take a look into all the molecules with wrong chirality.
  18. 18. Validator°3 Search — MAN Overview Summary Details Processing warnings (88) MAN (6114) V » Wrong chirality in 433 molecule 207 PDB er V E ' Id 1abr_2_5079 1b5q_13_11 131 1bqp_0_3569 1b1]p_1_3553 1I7wu_1D_348D tI7wu_13_3516 1hz'b_2_534 1c1z_10_2673 1c1z_7_2634 ia7a_3_2904 ie4m_is_4230 1e7D_13_4Z53 Vfllmed Mnlouh MAN 27D B i: C MAN604C MAN 401 B MAN 402 C MAN 3100 MAN 3130 MAN 303 A MAN 306D MAN 332 A MAN 35A MAN 337 A MAN 334A MAN 303 B MAN 957 M MAN954M 2 2 NNNNNUN Almnlouha NGZ 269 B i: C,MAN 270 B i: C NAG 602 C, MAN 604 C MAN 401 B MAN 402 C MAN 310 O MAN 313 O MAN 303 A MAN 306 D THR 7 A, MAN 332 A MAN 35 A, MAN 36A. MAN 37 A NAG 336 A, MAN 337 A BMA 332 A, MAN 334 A NAG 302 B, MAN 303 B BMA 954 M. MAN 957 M NAG 953 M. MAN 954 M Again for a single molecule report click any molecule. .. Filter Id (1tqn) lb-= =l 1 1 1 I JSON Guide Wiki Manual Molecule (123 A or Al 8 n Alums C2: C2 C 5080 C1: C1 C 11181 C1: C1 C 3569 C1: C1 C 3593 C1: C1 C 3480 C1: C1 C 3516 C1: C1 C 3396 C1:C1C3432 C4: C4 C 2407 C1: C1 C 534 C1: C1 C 2673 C1: C1 C 2634 C1: C1 C2904 C5: C5 C 4284 C1: C1 C 4253 @2014 David Sennal
  19. 19. £JSON :17; 1BXQ_2_2404 (MAN) e ‘/ aiidater.1l, io'. i" V A Dd , ’ model 01 C O 0/ 1C I 2 | 5 NZ C C C’ 5 CZ 3‘O '6 _ 4 3 06 04 Validated Molecule F Missing Atoms 0 Different Atom Names 0 MAN 332 A None None Molecules in Input Motif F Missing Rings 0 i‘ Foreign Atoms 1 THR 7Al‘. lAN 332A N5:-e I. E 1 Model Mm" Model Info "a “Y "ms 01 OG1 o 38 Tl-IR 7 A MAN [ c5H, :o5] Model Motif , _ 7 7 ‘ , Substitutions 0 agsna-d-inar1'70se C4 C4 C 2407 Coordinates - Experimental None Chiral Atoms i5‘i ~ 01 C2 C3 C4 C5 LiganijE><pl3 l F33 oi MOL 9 Motif Info inmn gvrurmr prim Q i l_rvr'r1 You can selecl differenl visuolizolion modes for both the model and vcilidoled molecule
  20. 20. Validator°B 1BXQ_2_2404 (MAN) vaiiaater. ii, io: i'' ‘ A 3:: _. ' Model Validated luloti‘ input Moti‘ Model Su erimosed Model and in U1 Validated Molecule F Missing Atoms 0 MAN 332 A None Molecules in Input Motif F Missing Rings 0 THR 7 A MAN 332 A None Model Info chirality Errors 1 MAN [ c5H, :o5] Model Motif agsna-d-it°av1'tose C4 04 C 2407 Coordinates - Experimental Chiral Atoms i5‘i ~ 01 C2 C3 C4 C5 LigandE><po l F33 oi MOL 9 Motif Info inmn gvrurmr prim Q i l_nr'r1 E JSON : ; -7». 91 / C1 /03 05 C2 l l C5 C3 Te’ cf ‘03 06 84 Different Atom Names 0 NONE :7 Foreign Atoms 1 Model Motif O1 OG1038 Tl-lR7A "Substitutions 0 NO| 'l€ Different structures to be visualized are also dvoilcible. Tw out the superimposition of the voliddted molecule dnd the model.
  21. 21. £JSON :7 7». 1BXQ_2_2404 (MAN) e Superimposed Model and ‘J; v A x: _. ' Model v A :4: _. ’ ‘:31 C O 0/ 1C I 2 | 5 NZ C C C’ 5 CZ 3‘O '6 _ 4 3 06 04 Validated Molecule F Missing Atoms 0 Different Atom Names 0 MAN 332 A None None Molecules in Input Motif F‘. Missing Rings 0 :7 Foreign Atoms 1 THR 7Al‘. lAN 332A V N5:-e I. E 1 Model Mm" Model Info "a “Y "ms 01 OG1 o 38 Tl-IR 7 A MAN ( c5H, :o5] Model Motif , _ 7 7 4 , Substitutions 0 a(; ma-d-mavmose (:4 (:4 (3 2407 NO| 'l€ Coordinates - Experimental Chiral Atoms i5‘) ~ C1 C2 C3 C4 C5 LigandExpo l P33 0) MOL 9 Motif Info inmn cvrurmr prim Q i l_nr'r1 All the possible issues for the particular molecule are higlighted. Note the chirdlity error dt C4 dtom.

Step-by-step guide of ligand annotation validation with ValidatorDB (http://ncbr.muni.cz/ValidatorDB). Validation results for molecules with specific annotations.

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