Structure of PDB 3rv7 Chain A Binding Site BS01

Receptor Information
>3rv7 Chain A (length=416) 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
TEPLAGTRDDLESNSKEIVEHAISVRSSLEEITDIAEPGSAAVIDFMTVR
HLGSTIRARLDPSSDRMAALEALFPAVTASGIPKAAGVEAIFRLDECPRG
LYSGAVVMLSADGGLDAALTLRAAYQVGGRTWLRAGAGIIEESEPEREFE
ETCEKLSTLTPYLVAR
Ligand information
Ligand IDRVB
InChIInChI=1S/C13H14O6/c1-7(2)6-10(13(17)18)19-9-5-3-4-8(11(9)14)12(15)16/h3-7,14H,1-2H3,(H,15,16)(H,17,18)/b10-6-
InChIKeyJVNCGLFIPFSTSG-POHAHGRESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)C=C(Oc1cccc(C(O)=O)c1O)C(O)=O
CACTVS 3.370CC(C)\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O
ACDLabs 12.01O=C(O)c1cccc(O/C(C(=O)O)=C\C(C)C)c1O
OpenEye OEToolkits 1.7.6CC(C)C=C(C(=O)O)Oc1cccc(c1O)C(=O)O
OpenEye OEToolkits 1.7.6CC(C)/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O
FormulaC13 H14 O6
Name3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
ChEMBL
DrugBank
ZINCZINC000095920990
PDB chain3rv7 Chain A Residue 451 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rv7 Implications of binding mode and active site flexibility for inhibitor potency against the salicylate synthase from Mycobacterium tuberculosis
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P251 L268 T271 H334 T361 Y385 L404 R405 A418 G419 K438
Binding residue
(residue number reindexed from 1)		P237 L254 T257 H301 T328 Y352 L371 R372 A385 G386 K405
Annotation score1
Binding affinityMOAD: Ki=14uM
PDBbind-CN: -logKd/Ki=4.85,Ki=14uM
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 E270 H301 T328 Y352 R372 G388 E401 K405
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:3rv7, PDBe:3rv7, PDBj:3rv7
PDBsum3rv7
PubMed22607697
UniProtP9WFX1|MBTI_MYCTU Salicylate synthase (Gene Name=mbtI)

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