MolNFT v1 · #40844 · protein
Crystal structure of hydroxycinnamoyl-CoA hydratase-lyase
2J5I · P-hydroxycinnamoyl CoA HYDRATASE/LYASE: “Crystal structure of hydroxycinnamoyl-CoA hydratase-lyase”. X-ray diffraction, 20 pockets (best druggability 0.89). MolNFT v1 #40844 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 2J5I
- Type
- protein
- Length
- 2,950 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- P-hydroxycinnamoyl CoA HYDRATASE/LYASE
- EC
- 4.2.1.101
- UniProt
- O69762
- Pockets
- 20 · best druggability 0.89
Structure
x-ray diffraction · 8 distinct chains · 53% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | P-hydroxycinnamoyl CoA HYDRATASE/LYASE (EC 4.2.1.101) | protein | 247 | 53% helix, 18% strand | O69762 |
| B | P-hydroxycinnamoyl CoA HYDRATASE/LYASE (EC 4.2.1.101) | protein | 244 | 54% helix, 18% strand | O69762 |
| C, H, J | P-hydroxycinnamoyl CoA HYDRATASE/LYASE (EC 4.2.1.101) | protein | 246 | 53% helix, 17% strand | O69762 |
| D | P-hydroxycinnamoyl CoA HYDRATASE/LYASE (EC 4.2.1.101) | protein | 247 | 53% helix, 18% strand | O69762 |
| E | P-hydroxycinnamoyl CoA HYDRATASE/LYASE (EC 4.2.1.101) | protein | 247 | 53% helix, 18% strand | O69762 |
| F, L | P-hydroxycinnamoyl CoA HYDRATASE/LYASE (EC 4.2.1.101) | protein | 245 | 52% helix, 17% strand | O69762 |
| G, K | P-hydroxycinnamoyl CoA HYDRATASE/LYASE (EC 4.2.1.101) | protein | 246 | 53% helix, 20% strand | O69762 |
| I | P-hydroxycinnamoyl CoA HYDRATASE/LYASE (EC 4.2.1.101) | protein | 245 | 53% helix, 18% strand | O69762 |
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 | 610 | 0.89 | 0.94 | 63 | empty |
| 2 | 554 | 0.88 | 0.94 | 61 | empty |
| 3 | 599 | 0.88 | 0.93 | 61 | empty |
| 4 | 978 | 0.88 | 0.89 | 107 | empty |
| 5 | 531 | 0.87 | 0.94 | 59 | empty |
Interfaces
30 interfaces between chains.
- E–F · 1702 Ų buried · 21 hydrogen bonds · protein-protein
- K–L · 1696 Ų buried · 19 hydrogen bonds · protein-protein
- J–K · 1696 Ų buried · 21 hydrogen bonds · protein-protein
- D–E · 1694 Ų buried · 20 hydrogen bonds · protein-protein
- J–L · 1689 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 2J5I · Crystal Structure of Hydroxycinnamoyl-CoA Hydratase-Lyase · the same entry in another collection · chain L against L, 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 O69762
- Elsewhere: RCSB PDB 2J5I · PDBe 2J5I · UniProt O69762
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