Structure of PDB 8oql Chain A Binding Site BS02

Receptor Information
>8oql Chain A (length=728) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSHHHHHHMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAV
DRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIK
RQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEV
TLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVA
TVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAIL
PSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVT
GQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAY
VSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLAR
ITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTST
LPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDY
TLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQA
GYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIE
LGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFA
EALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGT
GKAAFVARARELAAAYGDRFLPPESLLS
Ligand information
Ligand IDA9J
InChIInChI=1S/F6P/c1-7(2,3,4,5)6
InChIKeyWBPJDOUFWQVMRN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6FP(F)(F)(F)(F)F
CACTVS 3.385F[P](F)(F)(F)(F)F
FormulaF6 P
NameHexafluorophosphate anion
ChEMBL
DrugBank
ZINC
PDB chain8oql Chain A Residue 810 [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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PDB8oql Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		M73 V84 T87
Binding residue
(residue number reindexed from 1)		M81 V92 T95
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:8oql, PDBe:8oql, PDBj:8oql
PDBsum8oql
PubMed39012716
UniProtO53872

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