Structure of PDB 8oqu Chain A Binding Site BS03

Receptor Information
>8oqu Chain A (length=730) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSHHHHHHSSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGK
AVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVET
IKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLP
EVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDEL
VATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAA
ILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASL
VTGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGI
AYVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALL
ARITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNT
STLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVF
DYTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGS
QAGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKM
IELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRML
FAEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPA
GTGKAAFVARARELAAAYGDRFLPPESLLS
Ligand information
Ligand IDVXN
InChIInChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKeyRJWBTWIBUIGANW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)c1ccc(Cl)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1S(=O)(=O)O)Cl
FormulaC6 H5 Cl O3 S
Name4-chloranylbenzenesulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain8oqu Chain A Residue 810 [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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PDB8oqu Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.89 Å
Binding residue
(original residue number in PDB)		G67 G68 V70 L114 G115 P140 E141
Binding residue
(residue number reindexed from 1)		G77 G78 V80 L124 G125 P150 E151
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8oqu, PDBe:8oqu, PDBj:8oqu
PDBsum8oqu
PubMed39012716
UniProtO53872

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