Structure of PDB 8pf8 Chain A Binding Site BS01

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 IDYMK
InChIInChI=1S/C13H15BF6N4O3/c1-23-10(3-8(21-23)12(15,16)17)14(27-6-7(26)5-25)11-4-9(13(18,19)20)22-24(11)2/h3-4,7,25-26H,5-6H2,1-2H3/t7-/m1/s1
InChIKeyZMDZOWFKTCAOKY-SSDOTTSWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OCC(CO)O
OpenEye OEToolkits 2.0.7B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OC[C@@H](CO)O
CACTVS 3.385Cn1nc(cc1B(OC[CH](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F
CACTVS 3.385Cn1nc(cc1B(OC[C@H](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F
FormulaC13 H15 B F6 N4 O3
Name(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol
ChEMBL
DrugBank
ZINC
PDB chain8pf8 Chain A Residue 806 [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)		T143 R175 A302 F303 I664
Binding residue
(residue number reindexed from 1)		T152 R184 A311 F312 I673
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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