MolNFT v1 · #75777 · protein
Crystal structure of the mycobacterium tuberculosis crotonase bound to a reaction intermediate derived from crotonyl CoA
3Q0G · Enoyl-CoA hydratase ECHA8: “Crystal structure of the mycobacterium tuberculosis crotonase bound to a reaction intermediate derived from…”. X-ray diffraction, 3 ligands (COA, BCO, MG), 15 pockets (best druggability 0.84). MolNFT v1…
- PDB
- 3Q0G
- Type
- protein
- Length
- 1,517 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
- COA, BCO, MG
- Pockets
- 15 · best druggability 0.84
Structure
x-ray diffraction · 5 distinct chains · 51% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 252 | 50% helix, 17% strand | P64016 |
| B, E | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 253 | 51% helix, 18% strand | P64016 |
| C | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 255 | 50% helix, 18% strand | P64016 |
| D | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 250 | 51% helix, 17% strand | P64016 |
| F | Enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 254 | 53% helix, 17% strand | P64016 |
Ligands and binding sites
- COA · Coenzyme A · ligand · chains A, C
- BCO · Butyryl Coenzyme A · ligand · chains D, F
- MG · Magnesium ion · metal · 2 copies
- GOL · Glycerol · additive · 3 copies · chains A, B, C, D, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 921 | 0.84 | 0.86 | 103 | GOL |
| 2 | 336 | 0.79 | 0.90 | 45 | empty |
| 3 | 343 | 0.79 | 0.89 | 43 | empty |
| 4 | 254 | 0.66 | 0.83 | 43 | empty |
| 5 | 231 | 0.65 | 0.83 | 43 | empty |
Interfaces
10 interfaces between chains.
- E–F · 2217 Ų buried · 32 hydrogen bonds · protein-protein
- B–C · 2187 Ų buried · 28 hydrogen bonds · protein-protein
- A–C · 2182 Ų buried · 28 hydrogen bonds · protein-protein
- D–F · 2163 Ų buried · 31 hydrogen bonds · protein-protein
- A–B · 2038 Ų buried · 24 hydrogen bonds · protein-protein
Compared structures
- 3Q0G · Crystal Structure of the Mycobacterium tuberculosis Crotonase Bound to a Reaction… · 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 3Q0G · PDBe 3Q0G · UniProt P64016
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