Structure of PDB 8oqt Chain B Binding Site BS03

Receptor Information
>8oqt Chain B (length=726) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSHHHHMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDR
LVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQ
LRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTL
GLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATV
EELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPS
FPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQ
VAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVS
AKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARIT
PTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLP
ITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTL
AIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGY
PAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELG
RSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEA
LETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGK
AAFVARARELAAAYGDRFLPPESLLS
Ligand information
Ligand IDVXC
InChIInChI=1S/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKeyPXACTUVBBMDKRW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)c1ccc(Br)cc1
OpenEye OEToolkits 2.0.7c1cc(ccc1S(=O)(=O)O)Br
FormulaC6 H5 Br O3 S
Name4-bromanylbenzenesulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain8oqt Chain B Residue 811 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8oqt Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.62 Å
Binding residue
(original residue number in PDB)		D80 V84
Binding residue
(residue number reindexed from 1)		D86 V90
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:8oqt, PDBe:8oqt, PDBj:8oqt
PDBsum8oqt
PubMed39012716
UniProtO53872

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