Structure of PDB 5du6 Chain A Binding Site BS01

Receptor Information
>5du6 Chain A (length=242) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMIGITQAEAVLTIELQRPERRNALNSQLVEELTQAIRKAGDGSARAIVL
TGQGTAFCAGADLSGFAADYPDRLIELHKAMDASPMPVVGAINGPAIGAG
LQLAMQCDLRVVAPDAFFQFPTSKYGLALDNWSIRRLSSLVGHGRARAML
LSAEKLTAEIALHTGMANRIGTLADAQAWAAEIARLAPLAIQHAKRVLND
DGAIEEAWPAHKELFDKAWGSQDVIEAQVARMEKRPPKFQGA
Ligand information
Ligand IDG59
InChIInChI=1S/C23H25FN4O/c1-3-16-4-8-18(9-5-16)21-12-15(2)28-22(27-21)20(14-26-28)23(29)25-13-17-6-10-19(24)11-7-17/h4-11,14-15,21,27H,3,12-13H2,1-2H3,(H,25,29)/t15-,21-/m1/s1
InChIKeyCVQMYJIZDVAJAR-QVKFZJNVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c3c1n(C(CC(N1)c2ccc(cc2)CC)C)nc3)NCc4ccc(cc4)F
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc(cc4)F)N2)C
CACTVS 3.385CCc1ccc(cc1)[C@H]2C[C@@H](C)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2
CACTVS 3.385CCc1ccc(cc1)[CH]2C[CH](C)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc(cc4)F)N2)C
FormulaC23 H25 F N4 O
Name(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000263620330
PDB chain5du6 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5du6 THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		L75 D83 D131 W133 A208 K213 F216
Binding residue
(residue number reindexed from 1)		L74 D82 D130 W132 A207 K212 F215
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.02,Kd=9.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) A60 P72 I76 A100 Q103 P122 T123 L128 L130 D131 P210 W220
Catalytic site (residue number reindexed from 1) A61 P71 I75 A99 Q102 P121 T122 L127 L129 D130 P209 W219
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5du6, PDBe:5du6, PDBj:5du6
PDBsum5du6
PubMed27571973
UniProtP9WNP1|ECHA6_MYCTU Probable enoyl-CoA hydratase EchA6 (Gene Name=echA6)

[Back to BioLiP]