Research workbench
Crystal structure of the mycobacterium tuberculosis crotonase in complex with the inhibitor acetoacetylcoa
Analyse Crystal structure of the mycobacterium tuberculosis crotonase in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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