Structure of PDB 3rv6 Chain B Binding Site BS01

Receptor Information
>3rv6 Chain B (length=413) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSIPMPAGVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAGVQAMV
ELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGWVAFEF
GVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHREAIDRL
LATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILSRCVEV
PFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRADGVVI
TEPLAGSNSKEIVEHAISVRSSLEEITDIAEPGSAAVIDFMTVREQHLGS
TIRARLDPSSDRMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYSG
AVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETCE
KLSTLTPYLVARQ
Ligand information
Ligand IDRVA
InChIInChI=1S/C16H12O6/c17-14-11(15(18)19)7-4-8-12(14)22-13(16(20)21)9-10-5-2-1-3-6-10/h1-9,17H,(H,18,19)(H,20,21)/b13-9-
InChIKeyGJZVTQNBNWGGSJ-LCYFTJDESA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)C(Oc1cccc(C(O)=O)c1O)=Cc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)/C=C(/C(=O)O)\Oc2cccc(c2O)C(=O)O
OpenEye OEToolkits 1.7.6c1ccc(cc1)C=C(C(=O)O)Oc2cccc(c2O)C(=O)O
CACTVS 3.370OC(=O)C(/Oc1cccc(C(O)=O)c1O)=C/c2ccccc2
ACDLabs 12.01O=C(O)c2cccc(O/C(C(=O)O)=C\c1ccccc1)c2O
FormulaC16 H12 O6
Name3-{[(Z)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid
ChEMBL
DrugBank
ZINCZINC000095920818
PDB chain3rv6 Chain B Residue 451 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rv6 Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis
Resolution2.04 Å
Binding residue
(original residue number in PDB)		E252 S301 T361 Y385 L404 R405 A418 G419 K438
Binding residue
(residue number reindexed from 1)		E238 S268 T324 Y348 L367 R368 A381 G382 K401
Annotation score1
Binding affinityMOAD: Ki=21uM
Enzymatic activity
Catalytic site (original residue number in PDB) K205 E252 A269 E297 H334 T361 Y385 R405 G421 E434 K438
Catalytic site (residue number reindexed from 1) K191 E238 A255 E264 H297 T324 Y348 R368 G384 E397 K401
Enzyme Commision number 4.2.99.21: isochorismate lyase.
5.4.4.2: isochorismate synthase.
5.4.99.5: chorismate mutase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004106 chorismate mutase activity
GO:0008909 isochorismate synthase activity
GO:0016829 lyase activity
GO:0016833 oxo-acid-lyase activity
GO:0016853 isomerase activity
GO:0043904 isochorismate pyruvate lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0000162 tryptophan biosynthetic process
GO:0009058 biosynthetic process
GO:0009697 salicylic acid biosynthetic process
GO:0010106 cellular response to iron ion starvation
GO:0019540 catechol-containing siderophore biosynthetic process
GO:0052572 response to host immune response
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3rv6, PDBe:3rv6, PDBj:3rv6
PDBsum3rv6
PubMed22607697
UniProtP9WFX1|MBTI_MYCTU Salicylate synthase (Gene Name=mbtI)

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