Structure of PDB 8oqv Chain B Binding Site BS03

Receptor Information
>8oqv Chain B (length=728) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSHHHHHMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAV
DRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIK
RQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEV
TLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVA
TVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAIL
PSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVT
GQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAY
VSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLAR
ITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTST
LPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDY
TLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQA
GYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIE
LGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFA
EALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGT
GKAAFVARARELAAAYGDRFLPPESLLS
Ligand information
Ligand IDVWI
InChIInChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKeySPXOTSHWBDUUMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)c1ccc(cc1)[N](=O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1N(=O)=O)S(=O)(=O)O
FormulaC6 H5 N O5 S
Name4-nitrobenzenesulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain8oqv Chain B Residue 806 [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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PDB8oqv Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.78 Å
Binding residue
(original residue number in PDB)		S512 R513 M560 I563 T567
Binding residue
(residue number reindexed from 1)		S520 R521 M568 I571 T575
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
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Cellular Component
External links
PDB RCSB:8oqv, PDBe:8oqv, PDBj:8oqv
PDBsum8oqv
PubMed39012716
UniProtO53872

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