Structure of PDB 8oqq Chain A Binding Site BS02

Receptor Information
>8oqq Chain A (length=723) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHHHPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVA
EKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRT
LETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLL
PGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEEL
VPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPS
NLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAK
NMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAYVSAKA
GYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLARITPTA
DAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTSTLPITG
LATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDYTLAIG
KTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQAGYPAP
PLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIELGRSG
RLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFAEALET
QKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGTGKAAF
VARARELAAAYGDRFLPPESLLS
Ligand information
Ligand IDVWE
InChIInChI=1S/C7H5FO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,(H,9,10)(H,11,12,13)
InChIKeyDAYQUMDMVVFSIW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc(ccc1F)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1S(=O)(=O)O)C(=O)O)F
FormulaC7 H5 F O5 S
Name2-fluoranyl-5-sulfo-benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain8oqq Chain A 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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PDB8oqq Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.59 Å
Binding residue
(original residue number in PDB)		S596 L599 K600
Binding residue
(residue number reindexed from 1)		S599 L602 K603
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:8oqq, PDBe:8oqq, PDBj:8oqq
PDBsum8oqq
PubMed39012716
UniProtO53872

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