Structure of PDB 8oqs Chain A Binding Site BS01

Receptor Information
>8oqs Chain A (length=733) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSHHHHHHSQDPNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIE
SMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFN
TVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQ
LGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGL
VDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSP
GLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRY
FASLVTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMM
GAGIAYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERS
DALLARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAIL
GSNTSTLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEAL
ARVFDYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIE
QAGSQAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAV
VEKMIELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMI
DRMLFAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGY
SGPAGTGKAAFVARARELAAAYGDRFLPPESLL
Ligand information
Ligand IDVWZ
InChIInChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)
InChIKeyXDTYUYVIGLIFCW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)c1ccc(cc1)c2ccccc2
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)S(=O)(=O)O
FormulaC12 H10 O3 S
Name4-phenylbenzenesulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain8oqs Chain A Residue 809 [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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PDB8oqs Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.33 Å
Binding residue
(original residue number in PDB)		T442 R507 G508 I563 A566
Binding residue
(residue number reindexed from 1)		T456 R521 G522 I577 A580
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.35: 3-hydroxyacyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003857 3-hydroxyacyl-CoA dehydrogenase activity
GO:0004300 enoyl-CoA hydratase activity
GO:0016491 oxidoreductase activity
GO:0016509 long-chain-3-hydroxyacyl-CoA dehydrogenase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016829 lyase activity
GO:0070403 NAD+ binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0009056 catabolic process
GO:0016042 lipid catabolic process
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8oqs, PDBe:8oqs, PDBj:8oqs
PDBsum8oqs
PubMed39012716
UniProtO53872

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