MolNFT v1 · #108686 · protein
Crystal structure of a putative ACETOIN(DIACETYL) reductase burkholderia cenocepacia
4WEO: “Crystal structure of a putative ACETOIN(DIACETYL) reductase burkholderia cenocepacia”. X-ray diffraction, 2 ligands (MG, CL), 8 pockets (best druggability 0.78). MolNFT v1 #108686 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4WEO
- Type
- protein
- Length
- 958 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative ACETOIN(DIACETYL) reductase
- EC
- 1.1.1.5
- UniProt
- B4EAZ8
- Ligands
- MG, CL
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative ACETOIN(DIACETYL) reductase (EC 1.1.1.5) | protein | 238 | 49% helix, 17% strand | B4EAZ8 |
| B | Putative ACETOIN(DIACETYL) reductase (EC 1.1.1.5) | protein | 239 | 49% helix, 17% strand | B4EAZ8 |
| C | Putative ACETOIN(DIACETYL) reductase (EC 1.1.1.5) | protein | 240 | 48% helix, 16% strand | B4EAZ8 |
| D | Putative ACETOIN(DIACETYL) reductase (EC 1.1.1.5) | protein | 241 | 49% helix, 16% strand | B4EAZ8 |
Ligands and binding sites
- MG · Magnesium ion · metal · 2 copies · chains C, D
- CL · Chloride ion · ion · chains D
- EDO · 1,2-ethanediol · additive · 8 copies · chains A, D, B, C
- GOL · Glycerol · additive · 2 copies · chains C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 121 | 0.78 | 0.96 | 24 | empty |
| 2 | 252 | 0.68 | 0.84 | 30 | empty |
| 3 | 333 | 0.66 | 0.81 | 42 | empty |
| 4 | 311 | 0.65 | 0.80 | 39 | empty |
| 5 | 426 | 0.65 | 0.78 | 34 | EDO |
Interfaces
6 interfaces between chains.
- A–D · 1542 Ų buried · 26 hydrogen bonds · protein-protein
- B–C · 1537 Ų buried · 26 hydrogen bonds · protein-protein
- C–D · 1512 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 1494 Ų buried · 16 hydrogen bonds · protein-protein
- B–D · 212 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4WEO · Crystal Structure of a Putative acetoin(Diacetyl) Reductase Burkholderia cenocepacia · 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 B4EAZ8
- Elsewhere: RCSB PDB 4WEO · PDBe 4WEO · UniProt B4EAZ8
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