Structure of PDB 8oqu Chain B Binding Site BS02

Receptor Information
>8oqu Chain B (length=727) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSHHHHMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVD
RLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKR
QLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVT
LGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVAT
VEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILP
SFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTG
QVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYV
SAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARI
TPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTL
PITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYT
LAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAG
YPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIEL
GRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAE
ALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTG
KAAFVARARELAAAYGDRFLPPESLLS
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 B Residue 808 [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)		N31 E32
Binding residue
(residue number reindexed from 1)		N38 E39
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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8oqu, PDBe:8oqu, PDBj:8oqu
PDBsum8oqu
PubMed39012716
UniProtO53872

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