Structure of PDB 3tg2 Chain A Binding Site BS01

Receptor Information
>3tg2 Chain A (length=205) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIPKIASYPLPVSLPTNKVDWRIDASRAVLLIHNMQEYFVHYFDSQAEPI
PSLIKHIQQLKAHAKQAGIPVVYTAQPANQDPAERALLSDFWGPGLSEET
AIIAPLAPESGDVQLTKWRYSAFKKSPLLDWLRETGRDQLIITGVYAHIG
ILSTALDAFMFDIQPFVIGDGVADFSLSDHEFSLRYISGRTGAVKSTQQA
CLEIA
Ligand information
Ligand IDISC
InChIInChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyNTGWPRCCOQCMGE-YUMQZZPRSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C1=CC=CC(O/C(C(=O)O)=C)C1O
OpenEye OEToolkits 1.7.2C=C(C(=O)O)O[C@H]1C=CC=C([C@@H]1O)C(=O)O
CACTVS 3.370O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O
CACTVS 3.370O[CH]1[CH](OC(=C)C(O)=O)C=CC=C1C(O)=O
OpenEye OEToolkits 1.7.2C=C(C(=O)O)OC1C=CC=C(C1O)C(=O)O
FormulaC10 H10 O6
Name(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid;
ISOCHORISMIC ACID
ChEMBL
DrugBank
ZINC
PDB chain3tg2 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3tg2 Structural insight into the ISC domain of VibB from Vibrio cholerae at atomic resolution: a snapshot just before the enzymatic reaction
Resolution1.101 Å
Binding residue
(original residue number in PDB)		I3 H34 N35 F40 Q77 R86 W93 Y121 V146 Y147 I150 G151
Binding residue
(residue number reindexed from 1)		I2 H33 N34 F39 Q76 R85 W92 Y120 V145 Y146 I149 G150
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) H34 N35 K118
Catalytic site (residue number reindexed from 1) H33 N34 K117
Enzyme Commision number 3.3.2.1: isochorismatase.
Gene Ontology
Molecular Function
GO:0008908 isochorismatase activity

View graph for
Molecular Function
External links
PDB RCSB:3tg2, PDBe:3tg2, PDBj:3tg2
PDBsum3tg2
PubMed22993087
UniProtP0C6D3|VIBB_VIBCH Vibriobactin-specific isochorismatase (Gene Name=vibB)

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