MolNFT v1 · #91657 · protein
Crystal structure of the apo form of the E131Q mtb crotonase
4FJW · Probable enoyl-CoA hydratase ECHA8: “Crystal structure of the apo form of the E131Q mtb crotonase”. X-ray diffraction, 7 pockets (best druggability 0.80). MolNFT v1 #91657 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4FJW
- Type
- protein
- Length
- 764 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable enoyl-CoA hydratase ECHA8
- EC
- 4.2.1.17
- UniProt
- P64016
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 52% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| D | Probable enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 256 | 52% helix, 18% strand | P64016 |
| E | Probable enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 253 | 52% helix, 18% strand | P64016 |
| F | Probable enoyl-CoA hydratase ECHA8 (EC 4.2.1.17) | protein | 255 | 51% helix, 18% strand | P64016 |
Pockets
7 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 334 | 0.80 | 0.90 | 45 | empty |
| 2 | 228 | 0.66 | 0.84 | 43 | empty |
| 3 | 211 | 0.66 | 0.84 | 41 | empty |
| 4 | 183 | 0.65 | 0.84 | 38 | empty |
| 5 | 179 | 0.64 | 0.84 | 37 | empty |
Interfaces
3 interfaces between chains.
- E–F · 2167 Ų buried · 25 hydrogen bonds · protein-protein
- D–F · 2150 Ų buried · 27 hydrogen bonds · protein-protein
- D–E · 2136 Ų buried · 27 hydrogen bonds · protein-protein
Compared structures
- 4FJW · Crystal Structure of the apo form of the E131Q Mtb crotonase · the same entry in another collection · chain D against D, 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 4FJW · PDBe 4FJW · UniProt P64016
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