Structure of PDB 3rv9 Chain C Binding Site BS01

Receptor Information
>3rv9 Chain C (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
TEPLDDLESNSKEIVEHAISVRSSLEEITDIAEPGSAAVIDFMTVRQHLG
STIRARLDPSSDRMAALEALFPAVTASGIPKAAGVEAIFRLDECPRGLYS
GAVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFEETC
EKLSTLTPYLVAR
Ligand information
Ligand IDRVD
InChIInChI=1S/C12H12O6/c1-2-4-9(12(16)17)18-8-6-3-5-7(10(8)13)11(14)15/h3-6,13H,2H2,1H3,(H,14,15)(H,16,17)/b9-4-
InChIKeyNMNSLXCRMLAOLT-WTKPLQERSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O
CACTVS 3.370CCC=C(Oc1cccc(C(O)=O)c1O)C(O)=O
OpenEye OEToolkits 1.7.2CCC=C(C(=O)O)Oc1cccc(c1O)C(=O)O
ACDLabs 12.01O=C(O)c1cccc(O/C(C(=O)O)=C\CC)c1O
CACTVS 3.370CC\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O
FormulaC12 H12 O6
Name3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
ChEMBL
DrugBank
ZINCZINC000095921036
PDB chain3rv9 Chain C Residue 451 [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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PDB3rv9 Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis
Resolution2.14 Å
Binding residue
(original residue number in PDB)		E252 T361 Y385 L404 R405 A418 G419 K438
Binding residue
(residue number reindexed from 1)		E238 T325 Y349 L368 R369 A382 G383 K402
Annotation score1
Binding affinityMOAD: Ki=12uM
Enzymatic activity
Catalytic site (original residue number in PDB) K205 E252 E297 H334 T361 Y385 R405 G421 E434 K438
Catalytic site (residue number reindexed from 1) K191 E238 E266 H298 T325 Y349 R369 G385 E398 K402
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:3rv9, PDBe:3rv9, PDBj:3rv9
PDBsum3rv9
PubMed22607697
UniProtP9WFX1|MBTI_MYCTU Salicylate synthase (Gene Name=mbtI)

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