Structure of PDB 8oqs Chain A Binding Site BS07

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 815 [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)		H-8 S-5 Q-4 D-3 S0 M1 P2 E32
Binding residue
(residue number reindexed from 1)		H6 S9 Q10 D11 S14 M15 P16 E46
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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