Structure of PDB 8qc4 Chain B Binding Site BS01

Receptor Information
>8qc4 Chain B (length=435) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSIPMPAGVNPADLAAELAAVVTESVDEDYLLYECDGQWVLAAGVQAMV
ELDSDELRVIRDGVTRRQQWSGRPGAALGEAVDRLLLETDQAFGWVAFEF
GVHRYGLQQRLAPHTPLARVFSPRTRIMVSEKEIRLFDAGIRHREAIDRL
LATGVREVPQSRSVDVSDDPSGFRRRVAVAVDEIAAGRYHKVILSRCVEV
PFAIDFPLTYRLGRRHNTPVRSFLLQLGGIRALGYSPELVTAVRADGVVI
TEPLAGTRALGRGPAIDRLARDDLESNSKEIVEHAISVRSSLEEITDIAE
PGSAAVIDFMTVRERGSVQHLGSTIRARLDPSSDRMAALEALFPAVTASG
IPKAAGVEAIFRLDECPRGLYSGAVVMLSADGGLDAALTLRAAYQVGGRT
WLRAGAGIIEESEPEREFEETCEKLSTLTPYLVAR
Ligand information
Ligand IDTXR
InChIInChI=1S/C12H8O5/c13-11(14)8-3-1-2-7(6-8)9-4-5-10(17-9)12(15)16/h1-6H,(H,13,14)(H,15,16)
InChIKeyIBQCYMBXLOYXCL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C(=O)O)c2ccc(o2)C(=O)O
CACTVS 3.385OC(=O)c1oc(cc1)c2cccc(c2)C(O)=O
FormulaC12 H8 O5
Name5-(3-carboxyphenyl)furan-2-carboxylic acid
ChEMBLCHEMBL4646686
DrugBank
ZINCZINC000016398734
PDB chain8qc4 Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qc4 Structural Study of a New MbtI-Inhibitor Complex: Towards an Optimized Model for Structure-Based Drug Discovery
Resolution1.578 Å
Binding residue
(original residue number in PDB)		I207 G270 T271 H334 T361 Y385 L404 R405 A418 G419 K438
Binding residue
(residue number reindexed from 1)		I193 G256 T257 H320 T347 Y371 L390 R391 A404 G405 K424
Annotation score1
Enzymatic activity
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:8qc4, PDBe:8qc4, PDBj:8qc4
PDBsum8qc4
PubMed38004425
UniProtP9WFX1|MBTI_MYCTU Salicylate synthase (Gene Name=mbtI)

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