MolNFT v1 · #72803 · protein
Crystal structure of enoyl-CoA hydratase from mycobacterium smegmatis, iodide soak
3NJB: “Crystal structure of enoyl-CoA hydratase from mycobacterium smegmatis, iodide soak”. X-ray diffraction, 1 ligand (IOD), 7 pockets (best druggability 0.84). MolNFT v1 #72803 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 3NJB
- Type
- protein
- Length
- 581 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase
- EC
- 4.2.1.17
- UniProt
- A0QS86
- Ligands
- IOD
- Pockets
- 7 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 290 | 50% helix, 14% strand | A0QS86 |
| B | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 291 | 50% helix, 14% strand | A0QS86 |
Ligands and binding sites
- IOD · Iodide ion · ion · 27 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1133 | 0.84 | 0.84 | 84 | IOD |
| 2 | 230 | 0.66 | 0.83 | 42 | IOD |
| 3 | 196 | 0.63 | 0.83 | 38 | IOD |
| 4 | 148 | 0.45 | 0.76 | 28 | empty |
| 5 | 107 | 0.37 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 1205 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 3NJB · Crystal structure of enoyl-coa hydratase from Mycobacterium smegmatis, iodide soak · 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 A0QS86
- Elsewhere: RCSB PDB 3NJB · PDBe 3NJB · UniProt A0QS86
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