Structure of PDB 5du6 Chain B Binding Site BS01

Receptor Information

>5du6 Chain B (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 ID

G59

InChI

InChI=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

InChIKey

CVQMYJIZDVAJAR-QVKFZJNVSA-N

SMILES

Software	SMILES
ACDLabs 12.01	O=C(c3c1n(C(CC(N1)c2ccc(cc2)CC)C)nc3)NCc4ccc(cc4)F
OpenEye OEToolkits 1.9.2	CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc(cc4)F)N2)C
CACTVS 3.385	CCc1ccc(cc1)[C@H]2C[C@@H](C)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2
CACTVS 3.385	CCc1ccc(cc1)[CH]2C[CH](C)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2
OpenEye OEToolkits 1.9.2	CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc(cc4)F)N2)C

Formula

C23 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

PDB chain

5du6 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5du6 THPP target assignment reveals EchA6 as an essential fatty acid shuttle in mycobacteria.
Resolution	2.61 Å
Binding residue (original residue number in PDB)	I76 H79 D83 D131 W133 A208 F216
Binding residue (residue number reindexed from 1)	I77 H80 D84 D132 W134 A209 F217
Annotation score	1

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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Cellular Component

External links

PDB	RCSB:5du6, PDBe:5du6, PDBj:5du6
PDBsum	5du6
PubMed	27571973
UniProt	P9WNP1\|ECHA6_MYCTU Probable enoyl-CoA hydratase EchA6 (Gene Name=echA6)

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