Structure of PDB 5duf Chain A Binding Site BS01

Receptor Information
>5duf Chain A (length=245) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMIGITQAEAVLTIELQRPERRNALNSQLVEELTQAIRKAGDGSARAIV
LTGQGTAFCAGADLSGDAFAADYPDRLIELHKAMDASPMPVVGAINGPAI
GAGLQLAMQCDLRVVAPDAFFQFPTSKYGLALDNWSIRRLSSLVGHGRAR
AMLLSAEKLTAEIALHTGMANRIGTLADAQAWAAEIARLAPLAIQHAKRV
LNDDGAIEEAWPAHKELFDKAWGSQDVIEAQVARMEKRPPKFQGA
Ligand information
Ligand IDG7A
InChIInChI=1S/C16H16F3N3O2/c1-2-9-3-5-10(6-4-9)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h3-6,8,12-13,21H,2,7H2,1H3,(H,23,24)/t12-,13+/m1/s1
InChIKeyPZUHMVXZBLEHFM-OLZOCXBDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)O)N2)C(F)(F)F
CACTVS 3.385CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(O)=O)c3N2)C(F)(F)F
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)O)N2)C(F)(F)F
ACDLabs 12.01O=C(O)c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F
CACTVS 3.385CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(O)=O)c3N2)C(F)(F)F
FormulaC16 H16 F3 N3 O2
Name(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000142782028
PDB chain5duf Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5duf THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L75 I76 H79 D83 Q103 D131 W133
Binding residue
(residue number reindexed from 1)		L77 I78 H81 D85 Q105 D133 W135
Annotation score1
Binding affinityMOAD: ic50=1.8uM
PDBbind-CN: -logKd/Ki=5.74,IC50=1.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) A60 D65 P72 I76 A100 Q103 P122 T123 L128 L130 D131 P210 W220
Catalytic site (residue number reindexed from 1) A62 D67 P74 I78 A102 Q105 P124 T125 L130 L132 D133 P212 W222
Enzyme Commision number 4.2.1.17: enoyl-CoA hydratase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004300 enoyl-CoA hydratase activity
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
Cellular Component
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:5duf, PDBe:5duf, PDBj:5duf
PDBsum5duf
PubMed27571973
UniProtP9WNP1|ECHA6_MYCTU Probable enoyl-CoA hydratase EchA6 (Gene Name=echA6)

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