Structure of PDB 8pf8 Chain A Binding Site BS05

Receptor Information
>8pf8 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 IDYLN
InChIInChI=1S/C10H10BF6N4O2/c1-20-7(3-5(18-20)9(12,13)14)11(22,23)8-4-6(10(15,16)17)19-21(8)2/h3-4,22-23H,1-2H3/q-1
InChIKeyXCHJAGXOPCFIKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(cc1[B-](O)(O)c2cc(nn2C)C(F)(F)F)C(F)(F)F
OpenEye OEToolkits 2.0.7[B-](c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)(O)O
FormulaC10 H10 B F6 N4 O2
Namebis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide
ChEMBL
DrugBank
ZINC
PDB chain8pf8 Chain A Residue 812 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8pf8 Crystallographic fragment binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate channeling path between them
Resolution2.23 Å
Binding residue
(original residue number in PDB)		H-9 M30 N31 E32 T72 D83 V84
Binding residue
(residue number reindexed from 1)		H5 M39 N40 E41 T81 D92 V93
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:8pf8, PDBe:8pf8, PDBj:8pf8
PDBsum8pf8
PubMed39012716
UniProtO53872

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