MolNFT v1 · #75780 · protein
Crystal structure of the mycobacterium tuberculosis crotonase in complex with the inhibitor acetoacetylcoa
3Q0J · Enoyl-CoA hydratase ECHA8: “Crystal structure of the mycobacterium tuberculosis crotonase in complex with the inhibitor acetoacetylcoa”. X-ray diffraction, 1 ligand (CAA), 15 pockets (best druggability 0.86). MolNFT v1 #75780 on…
- PDB
- 3Q0J
- Type
- protein
- Length
- 1,527 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase ECHA8
- EC
- 4.2.1.17
- UniProt
- P64016
- Ligands
- CAA
- Pockets
- 15 · best druggability 0.86
Structure
x-ray diffraction · 5 distinct chains · 52% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 255 | 52% helix, 17% strand | P64016 |
| B | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 255 | 51% helix, 18% strand | P64016 |
| D | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 255 | 52% helix, 17% strand | P64016 |
| E | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 253 | 52% helix, 18% strand | P64016 |
| F | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 254 | 53% helix, 18% strand | P64016 |
Ligands and binding sites
- CAA · Acetoacetyl-coenzyme A · ligand · 2 copies · chains A, C, D, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 15 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 569 | 0.86 | 0.91 | 80 | empty |
| 2 | 318 | 0.78 | 0.89 | 46 | empty |
| 3 | 319 | 0.77 | 0.88 | 47 | empty |
| 4 | 246 | 0.67 | 0.84 | 45 | empty |
| 5 | 54 | 0.67 | 0.95 | 17 | empty |
Interfaces
10 interfaces between chains.
- B–C · 2172 Ų buried · 24 hydrogen bonds · protein-protein
- A–C · 2168 Ų buried · 28 hydrogen bonds · protein-protein
- E–F · 2161 Ų buried · 24 hydrogen bonds · protein-protein
- D–F · 2156 Ų buried · 26 hydrogen bonds · protein-protein
- D–E · 2147 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 3Q0J · Crystal Structure of the Mycobacterium tuberculosis Crotonase in complex with the… · the same entry in another collection · chain A against A, TM-score 1.00
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 P64016
- Elsewhere: RCSB PDB 3Q0J · PDBe 3Q0J · UniProt P64016
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