MolNFT v1 · #116968 · protein
Crystal structure of M. tuberculosis ECHA6 bound to ligand GSK366A
5DU4 · Probable enoyl-CoA hydratase ECHA6: “Crystal structure of M. tuberculosis ECHA6 bound to ligand GSK366A”. X-ray diffraction, 1 ligand (5FF), 3 pockets (best druggability 0.65). MolNFT v1 #116968 on GenesisL1: 3D structure, binding…
- PDB
- 5DU4
- Type
- protein
- Length
- 244 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable enoyl-CoA hydratase ECHA6
- EC
- 4.2.1.17
- UniProt
- P9WNP1
- Ligands
- 5FF
- Pockets
- 3 · best druggability 0.65
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable enoyl-CoA hydratase ECHA6 (EC 4.2.1.17) | protein | 244 | 48% helix, 16% strand | P9WNP1 |
Ligands and binding sites
- 5FF · (5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 517 | 0.65 | 0.76 | 42 | 5FF |
| 2 | 164 | 0.43 | 0.74 | 24 | empty |
| 3 | 108 | 0.41 | 0.76 | 22 | empty |
Compared structures
- 5DU4 · Crystal structure of M. tuberculosis EchA6 bound to ligand GSK366A · the same entry in another collection · chain A against A, TM-score 1.00
- P9WNP1 · AlphaFold monomer V2.0 prediction for probable enoyl-CoA hydratase ECHA6 (P9WNP1) · a predicted model of the same protein · chain A against A, TM-score 0.97
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P9WNP1
- Elsewhere: RCSB PDB 5DU4 · PDBe 5DU4 · UniProt P9WNP1
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