MolNFT v1 · #79459 · protein
Crystal structure of probable enoyl-CoA hydratase from mycobacterium thermoresistibile
3T3W: “Crystal structure of probable enoyl-CoA hydratase from mycobacterium thermoresistibile”. X-ray diffraction, 2 ligands (ZN, IOD), 13 pockets (best druggability 0.85). MolNFT v1 #79459 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3T3W
- Type
- protein
- Length
- 1,465 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase
- EC
- 4.2.1.17
- UniProt
- G7CL68
- Ligands
- ZN, IOD
- Pockets
- 13 · best druggability 0.85
Structure
x-ray diffraction · 5 distinct chains · 53% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 241 | 53% helix, 17% strand | G7CL68 |
| B | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 237 | 54% helix, 18% strand | G7CL68 |
| C, E | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 246 | 53% helix, 17% strand | G7CL68 |
| D | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 247 | 52% helix, 17% strand | G7CL68 |
| F | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 248 | 52% helix, 17% strand | G7CL68 |
Ligands and binding sites
- ZN · Zinc ion · metal · 6 copies · chains A, B, C, D, E, F
- IOD · Iodide ion · ion · 2 copies · chains E, F
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, F, B, D, C, E
- TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, E, F, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 890 | 0.85 | 0.87 | 90 | TRS, EDO |
| 2 | 874 | 0.85 | 0.87 | 84 | EDO, TRS |
| 3 | 1045 | 0.82 | 0.83 | 84 | empty |
| 4 | 1110 | 0.81 | 0.82 | 81 | empty |
| 5 | 1113 | 0.81 | 0.82 | 77 | empty |
Interfaces
15 interfaces between chains.
- C–D · 1334 Ų buried · 17 hydrogen bonds · protein-protein
- A–E · 1324 Ų buried · 17 hydrogen bonds · protein-protein
- B–C · 1323 Ų buried · 16 hydrogen bonds · protein-protein
- A–F · 1311 Ų buried · 17 hydrogen bonds · protein-protein
- B–D · 1284 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 3T3W · Crystal structure of probable enoyl-COA hydratase from mycobacterium thermoresistibile · 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 G7CL68
- Elsewhere: RCSB PDB 3T3W · PDBe 3T3W · UniProt G7CL68
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