Structure of PDB 5du8 Chain B Binding Site BS01

Receptor Information
>5du8 Chain B (length=241) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMIGITQAEAVLTIELQRPERRNALNSQLVEELTQAIRKAGDGSARAIVL
TGQGTAFCAGADLSFAADYPDRLIELHKAMDASPMPVVGAINGPAIGAGL
QLAMQCDLRVVAPDAFFQFPTSKYGLALDNWSIRRLSSLVGHGRARAMLL
SAEKLTAEIALHTGMANRIGTLADAQAWAAEIARLAPLAIQHAKRVLNDD
GAIEEAWPAHKELFDKAWGSQDVIEAQVARMEKRPPKFQGA
Ligand information
Ligand ID5FK
InChIInChI=1S/C22H21F4N5O/c1-2-13-3-5-14(6-4-13)18-9-19(22(24,25)26)31-20(30-18)17(12-29-31)21(32)28-11-16-8-7-15(23)10-27-16/h3-8,10,12,18-19,30H,2,9,11H2,1H3,(H,28,32)/t18-,19+/m1/s1
InChIKeyAURWIOYIXRLAMD-MOPGFXCFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)C(F)(F)F
CACTVS 3.385CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)C(F)(F)F
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc(cn4)F)N2)C(F)(F)F
ACDLabs 12.01C1(CC(C(F)(F)F)n2c(N1)c(cn2)C(=O)NCc3ncc(cc3)F)c4ccc(cc4)CC
OpenEye OEToolkits 1.9.2CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc(cn4)F)N2)C(F)(F)F
FormulaC22 H21 F4 N5 O
Name(5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBLCHEMBL5281303
DrugBank
ZINCZINC000142617072
PDB chain5du8 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5du8 THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		I76 H79 D83 Q103 D131 W133 A208 F216
Binding residue
(residue number reindexed from 1)		I74 H77 D81 Q101 D129 W131 A206 F214
Annotation score1
Binding affinityMOAD: Kd=1.9uM
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 P70 I74 A98 Q101 P120 T121 L126 L128 D129 P208 W218
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:5du8, PDBe:5du8, PDBj:5du8
PDBsum5du8
PubMed27571973
UniProtP9WNP1|ECHA6_MYCTU Probable enoyl-CoA hydratase EchA6 (Gene Name=echA6)

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