Structure of PDB 5duc Chain A Binding Site BS01

Receptor Information
>5duc Chain A (length=244) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMIGITQAEAVLTIELQRPERRNALNSQLVEELTQAIRKAGDGSARAIVL
TGQGTAFCAGADLSGDAFAADYPDRLIELHKAMDASPMPVVGAINGPAIG
AGLQLAMQCDLRVVAPDAFFQFPTSKYGLALDNWSIRRLSSLVGHGRARA
MLLSAEKLTAEIALHTGMANRIGTLADAQAWAAEIARLAPLAIQHAKRVL
NDDGAIEEAWPAHKELFDKAWGSQDVIEAQVARMEKRPPKFQGA
Ligand information
Ligand IDG51
InChIInChI=1S/C24H23F3N4O3/c1-2-14-3-6-16(7-4-14)18-10-21(24(25,26)27)31-22(30-18)17(12-29-31)23(32)28-11-15-5-8-19-20(9-15)34-13-33-19/h3-9,12,18,21,30H,2,10-11,13H2,1H3,(H,28,32)/t18-,21+/m1/s1
InChIKeyAGTNDMNRULIWGD-NQIIRXRSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1c2n(nc1)C(CC(N2)c3ccc(cc3)CC)C(F)(F)F)NCc4cc5c(cc4)OCO5
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc5c(c4)OCO5)N2)C(F)(F)F
CACTVS 3.385CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C(F)(F)F
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc5c(c4)OCO5)N2)C(F)(F)F
CACTVS 3.385CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C(F)(F)F
FormulaC24 H23 F3 N4 O3
Name(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL5267735
DrugBank
ZINCZINC000009435381
PDB chain5duc 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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PDB5duc THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria.
Resolution2.704 Å
Binding residue
(original residue number in PDB)		L75 H79 D83 Q103 D131 W133 F216
Binding residue
(residue number reindexed from 1)		L76 H80 D84 Q104 D132 W134 F217
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.35,Kd=0.45uM
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) A61 D66 P73 I77 A101 Q104 P123 T124 L129 L131 D132 P211 W221
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:5duc, PDBe:5duc, PDBj:5duc
PDBsum5duc
PubMed27571973
UniProtP9WNP1|ECHA6_MYCTU Probable enoyl-CoA hydratase EchA6 (Gene Name=echA6)

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