Structure of PDB 8oqn Chain A Binding Site BS03

Receptor Information
>8oqn Chain A (length=729) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSHHHHHHSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKA
VDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETI
KRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPE
VTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELV
ATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAI
LPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLV
TGQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIA
YVSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLA
RITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTS
TLPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFD
YTLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQ
AGYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMI
ELGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLF
AEALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAG
TGKAAFVARARELAAAYGDRFLPPESLLS
Ligand information
Ligand IDW3U
InChIInChI=1S/C11H10N2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)
InChIKeyKGDOHXYALMXHLF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cnn(Cc2ccccc2)c1
ACDLabs 12.01O=C(O)c1cn(Cc2ccccc2)nc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cn2cc(cn2)C(=O)O
FormulaC11 H10 N2 O2
Name1-benzyl-1H-pyrazole-4-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000002559736
PDB chain8oqn Chain A Residue 807 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8oqn Substrate specificity and conformational flexibility properties of the Mycobacterium tuberculosis beta-oxidation trifunctional enzyme.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Q163 F166 V167 F245 N248
Binding residue
(residue number reindexed from 1)		Q172 F175 V176 F254 N257
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8oqn, PDBe:8oqn, PDBj:8oqn
PDBsum8oqn
PubMed39012716
UniProtO53872

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