MolNFT v1 · #167839 · protein
Crystal structure of air-exposed C45G/T50C D. vulgaris carbon monoxide dehydrogenase (2 day air exposure)
6VX1: “Crystal structure of air-exposed C45G/T50C D. vulgaris carbon monoxide dehydrogenase (2 day air exposure)”. X-ray diffraction, 2 ligands (SF4, CUV), 14 pockets (best druggability 0.80). MolNFT v1 #167839 on GenesisL1: 3D structure…
- PDB
- 6VX1
- Type
- protein
- Length
- 1,247 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbon monoxide dehydrogenase
- EC
- 1.2.7.4
- UniProt
- Q72A99
- Ligands
- SF4, CUV
- Pockets
- 14 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 52% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbon monoxide dehydrogenase (EC 1.2.7.4) | protein | 623 | 52% helix, 11% strand | Q72A99 |
| B | Carbon monoxide dehydrogenase (EC 1.2.7.4) | protein | 624 | 52% helix, 11% strand | Q72A99 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 2 copies · chains A, B
- CUV · Fe(4)-Ni(1)-S(4) cluster, oxidized · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 143 | 0.80 | 0.97 | 32 | empty |
| 2 | 53 | 0.72 | 0.98 | 25 | empty |
| 3 | 56 | 0.71 | 0.98 | 22 | empty |
| 4 | 350 | 0.60 | 0.77 | 41 | empty |
| 5 | 298 | 0.59 | 0.78 | 44 | empty |
Interfaces
1 interface between chains.
- A–B · 3771 Ų buried · 70 hydrogen bonds · protein-protein
Compared structures
- 6VX1 · Crystal structure of air-exposed C45G/T50C D. vulgaris carbon monoxide dehydrogenase (2… · 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 Q72A99
- Elsewhere: RCSB PDB 6VX1 · PDBe 6VX1 · UniProt Q72A99
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