Structure of PDB 8oqn Chain B Binding Site BS02

Receptor Information
>8oqn Chain B (length=728) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGSSHHHHMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAV
DRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIK
RQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEV
TLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVA
TVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAIL
PSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVT
GQVAKNMMQAFFFDLQAINAGGSRPEGIGKTPIKRIGVLGAGMMGAGIAY
VSAKAGYEVVLKDVSLEAAAKGKGYSEKLEAKALERGRTTQERSDALLAR
ITPTADAADFKGVDFVIEAVFENQELKHKVFGEIEDIVEPNAILGSNTST
LPITGLATGVKRQEDFIGIHFFSPVDKMPLVEIIKGEKTSDEALARVFDY
TLAIGKTPIVVNDSRGFFTSRVIGTFVNEALAMLGEGVEPASIEQAGSQA
GYPAPPLQLSDELNLELMHKIAVATRKGVEDAGGTYQPHPAEAVVEKMIE
LGRSGRLKGAGFYEYADGKRSGLWPGLRETFKSGSSQPPLQDMIDRMLFA
EALETQKCLDEGVLTSTADANIGSIMGIGFPPWTGGSAQFIVGYSGPAGT
GKAAFVARARELAAAYGDRFLPPESLLS
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 B Residue 810 [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)		I241 F245 N248
Binding residue
(residue number reindexed from 1)		I249 F253 N256
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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