MolNFT v1 · #152027 · protein
Crystal structure of outer cell wall cytochrome ocwa
6I5B · Uncharacterized protein: “Crystal structure of outer cell wall cytochrome ocwa”. X-ray diffraction, 3 ligands (HEC, MG, CL), 8 pockets (best druggability 0.85). MolNFT v1 #152027 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6I5B
- Type
- protein
- Length
- 967 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Uncharacterized protein
- UniProt
- D5XBK3
- Ligands
- HEC, MG, CL
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 34% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Uncharacterized protein | protein | 484 | 33% helix, 9% strand | D5XBK3 |
| B | Uncharacterized protein | protein | 483 | 34% helix, 10% strand | D5XBK3 |
Ligands and binding sites
- HEC · Heme C · ligand · 18 copies · chains A, B
- MG · Magnesium ion · metal · chains A, B
- CL · Chloride ion · ion · chains A
- BU3 · (R,R)-2,3-butanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 550 | 0.85 | 0.90 | 81 | HEC |
| 2 | 482 | 0.84 | 0.90 | 61 | HEC |
| 3 | 179 | 0.74 | 0.90 | 36 | CL, HEC |
| 4 | 113 | 0.66 | 0.89 | 32 | HEC |
| 5 | 95 | 0.65 | 0.90 | 29 | HEC |
Interfaces
1 interface between chains.
- A–B · 833 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 36 cofactor (heme c attachment).
Compared structures
- 6I5B · Crystal Structure of Outer Cell Wall Cytochrome OcwA · 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 D5XBK3
- Elsewhere: RCSB PDB 6I5B · PDBe 6I5B · UniProt D5XBK3
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