Structure of PDB 8oqr Chain B Binding Site BS02

Receptor Information
>8oqr 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 IDVWT
InChIInChI=1S/C7H5NO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H,9,10,11)
InChIKeySLBRSTXWIBNAOM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C#N)S(=O)(=O)O
CACTVS 3.385O[S](=O)(=O)c1ccc(cc1)C#N
FormulaC7 H5 N O3 S
Name4-cyanobenzenesulfonic acid
ChEMBL
DrugBank
ZINC
PDB chain8oqr 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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PDB8oqr Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G67 G68 D69 V70 M73 L114 G115 P140 E141
Binding residue
(residue number reindexed from 1)		G74 G75 D76 V77 M80 L121 G122 P147 E148
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:8oqr, PDBe:8oqr, PDBj:8oqr
PDBsum8oqr
PubMed39012716
UniProtO53872

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