MolNFT v1 · #137104 · protein
Crystal structure of enoyl-CoA HYDRATASE/ISOMERASE from pseudoalteromonas atlantica T6C at 2.3 a resolution.
5VE2: “Crystal structure of enoyl-CoA HYDRATASE/ISOMERASE from pseudoalteromonas atlantica T6C at 2.3 a resolution.”. X-ray diffraction, 1 ligand (NA), 20 pockets (best druggability 0.82). MolNFT v1 #137104 on GenesisL1: 3D structure…
- PDB
- 5VE2
- Type
- protein
- Length
- 3,009 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase
- EC
- 4.2.1.17
- UniProt
- Q15VV3
- Ligands
- NA
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G, H, J, K, L | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 251 | 50% helix, 17% strand | Q15VV3 |
| I | Enoyl-CoA hydratase (EC 4.2.1.17) | protein | 248 | 50% helix, 17% strand | Q15VV3 |
Ligands and binding sites
- NA · Sodium ion · metal · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- 1PE · Pentaethylene glycol · additive · 2 copies · chains C, D
- GOL · Glycerol · additive · 2 copies · chains E
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 598 | 0.82 | 0.87 | 102 | empty |
| 2 | 597 | 0.81 | 0.87 | 101 | empty |
| 3 | 530 | 0.81 | 0.88 | 101 | empty |
| 4 | 649 | 0.80 | 0.85 | 110 | empty |
| 5 | 623 | 0.71 | 0.78 | 51 | GOL |
Interfaces
20 interfaces between chains.
- H–J · 1344 Ų buried · 19 hydrogen bonds · protein-protein
- G–I · 1336 Ų buried · 18 hydrogen bonds · protein-protein
- G–K · 1335 Ų buried · 17 hydrogen bonds · protein-protein
- B–F · 1331 Ų buried · 18 hydrogen bonds · protein-protein
- H–L · 1331 Ų buried · 20 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 48 modified (engineered).
Compared structures
- 5VE2 · Crystal structure of enoyl-CoA hydratase/isomerase from Pseudoalteromonas atlantica T6c… · 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 Q15VV3
- Elsewhere: RCSB PDB 5VE2 · PDBe 5VE2 · UniProt Q15VV3
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