MolNFT v1 · #159937 · protein
Structure of an enoyl-CoA HYDRATASE/ALDOLASE isolated from a lignin- degrading consortium
6P5U: “Structure of an enoyl-CoA HYDRATASE/ALDOLASE isolated from a lignin- degrading consortium”. X-ray diffraction, 1 ligand (COA), 16 pockets (best druggability 0.81). MolNFT v1 #159937 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6P5U
- Type
- protein
- Length
- 1,446 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase
- UniProt
- A0A2P1BT02
- Ligands
- COA
- Pockets
- 16 · best druggability 0.81
Structure
x-ray diffraction · 6 distinct chains · 52% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-CoA hydratase | protein | 239 | 53% helix, 19% strand | A0A2P1BT02 |
| B | Enoyl-CoA hydratase | protein | 239 | 53% helix, 18% strand | A0A2P1BT02 |
| C | Enoyl-CoA hydratase | protein | 239 | 52% helix, 19% strand | A0A2P1BT02 |
| D | Enoyl-CoA hydratase | protein | 241 | 51% helix, 19% strand | A0A2P1BT02 |
| E | Enoyl-CoA hydratase | protein | 246 | 52% helix, 19% strand | A0A2P1BT02 |
| F | Enoyl-CoA hydratase | protein | 242 | 52% helix, 19% strand | A0A2P1BT02 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 6 copies · chains A, B, C, D, E, F
- B3P · 2-[3-(2-hydroxy-1,1-dihydroxymethyl-ethylamino)-propylamino]-2-hydroxymethyl-propane-1,3-diol · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 454 | 0.81 | 0.89 | 59 | empty |
| 2 | 427 | 0.80 | 0.88 | 56 | empty |
| 3 | 324 | 0.80 | 0.91 | 54 | empty |
| 4 | 320 | 0.79 | 0.90 | 53 | empty |
| 5 | 309 | 0.78 | 0.89 | 54 | empty |
Interfaces
15 interfaces between chains.
- A–C · 1555 Ų buried · 26 hydrogen bonds · protein-protein
- D–E · 1550 Ų buried · 24 hydrogen bonds · protein-protein
- B–C · 1546 Ų buried · 24 hydrogen bonds · protein-protein
- A–B · 1541 Ų buried · 26 hydrogen bonds · protein-protein
- E–F · 1535 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 6P5U · Structure of an enoyl-CoA hydratase/aldolase isolated from a lignin-degrading consortium · the same entry in another collection · chain B against B, 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 A0A2P1BT02
- Elsewhere: RCSB PDB 6P5U · PDBe 6P5U · UniProt A0A2P1BT02
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