MolNFT v1 · #184584 · protein
Crystal structure of dimeric chlorite dismutase variant R127A (ccld R127A) from cyanothece sp. PCC7425 in complex with nitrite
7OUY: “Crystal structure of dimeric chlorite dismutase variant R127A (ccld R127A) from cyanothece sp. PCC7425 in…”. X-ray diffraction, 3 ligands (HEM, NO2, SO4), 7 pockets (best druggability 0.81). MolNFT v1 #184584 on GenesisL1: 3D…
- PDB
- 7OUY
- Type
- protein
- Length
- 704 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chlorite dismutase
- UniProt
- B8HNS6
- Ligands
- HEM, NO2, SO4
- Pockets
- 7 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 31% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Chlorite dismutase | protein | 176 | 31% helix, 36% strand | B8HNS6 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 4 copies · chains A, B, C, D
- NO2 · Nitrite ion · ion · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 2 copies · chains A, B, C, D
- PGE · Triethylene glycol · additive · 5 copies · chains A, B, C, D
- GOL · Glycerol · additive · 5 copies · chains A, B, C, D
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 705 | 0.81 | 0.84 | 69 | GOL, PGE, HEM, NO2 |
| 2 | 583 | 0.81 | 0.86 | 58 | GOL, HEM, NO2 |
| 3 | 646 | 0.80 | 0.85 | 68 | PGE, HEM, NO2, GOL |
| 4 | 667 | 0.80 | 0.84 | 69 | PGE, HEM, NO2, GOL |
| 5 | 103 | 0.41 | 0.77 | 19 | PGE |
Interfaces
2 interfaces between chains.
- C–D · 1007 Ų buried · 25 hydrogen bonds · protein-protein
- A–B · 982 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 7OUY · Crystal structure of dimeric chlorite dismutase variant R127A (CCld R127A) from… · 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 B8HNS6
- Elsewhere: RCSB PDB 7OUY · PDBe 7OUY · UniProt B8HNS6
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