MolNFT v1 · #173728 · protein
Coos-V with oxidized hybrid cluster by hydroxylamine for 30 min
7B97 · Carbon monoxide dehydrogenase: “Coos-V with oxidized hybrid cluster by hydroxylamine for 30 min”. X-ray diffraction, 4 ligands (SF4, T2N, FES), 10 pockets (best druggability 0.77). MolNFT v1 #173728 on GenesisL1: 3D structure…
- PDB
- 7B97
- Type
- protein
- Length
- 1,258 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
- Q3AG28
- Ligands
- SF4, T2N, FES, H2S
- Pockets
- 10 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Carbon monoxide dehydrogenase (EC 1.2.7.4) | protein | 629 | 54% helix, 12% strand | Q3AG28 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · 2 copies · chains A, B
- T2N · 3,5-dioxa-7-thia-1-thionia-2$L^{2},4$L^{2},6$L^{3}, 8$L^{2}-tetraferrabicyclo[4.2.0]octane · ligand · 2 copies · chains A, B
- FES · Fe2/s2 (inorganic) cluster · ligand · chains A, B
- H2S · Hydrosulfuric acid · ion · 2 copies · chains A, B
- BU3 · (R,R)-2,3-butanediol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 169 | 0.77 | 0.92 | 54 | empty |
| 2 | 91 | 0.75 | 0.96 | 35 | empty |
| 3 | 53 | 0.67 | 0.96 | 24 | empty |
| 4 | 77 | 0.57 | 0.88 | 19 | empty |
| 5 | 56 | 0.54 | 0.88 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 4030 Ų buried · 81 hydrogen bonds · protein-protein
Compared structures
- 7B97 · CooS-V with oxidized hybrid cluster by hydroxylamine for 30 min · 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 Q3AG28
- Elsewhere: RCSB PDB 7B97 · PDBe 7B97 · UniProt Q3AG28
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