MolNFT v1 · #67527 · protein
Crystal structure of the F114P/M121Q variant of pseudomonas aeruginosa azurin in the CU(II) state
3IN0: “Crystal structure of the F114P/M121Q variant of pseudomonas aeruginosa azurin in the CU(II) state”. X-ray diffraction, 1 ligand (CU), 7 pockets (best druggability 0.75). MolNFT v1 #67527 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3IN0
- Type
- protein
- Length
- 512 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Azurin
- UniProt
- P00282
- Ligands
- CU
- Pockets
- 7 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 19% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Azurin | protein | 128 | 19% helix, 32% strand | P00282 |
Ligands and binding sites
- CU · Copper (II) ion · metal · 4 copies · chains A, B, 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 737 | 0.75 | 0.80 | 89 | empty |
| 2 | 307 | 0.57 | 0.77 | 37 | empty |
| 3 | 125 | 0.48 | 0.79 | 22 | empty |
| 4 | 95 | 0.35 | 0.74 | 25 | empty |
| 5 | 55 | 0.32 | 0.77 | 17 | empty |
Interfaces
5 interfaces between chains.
- A–B · 433 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 348 Ų buried · 0 hydrogen bonds · protein-protein
- B–D · 266 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 177 Ų buried · 2 hydrogen bonds · protein-protein
- C–D · 113 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 3IN0 · Crystal structure of the F114P/M121Q variant of Pseudomonas aeruginosa azurin in the… · the same entry in another collection · chain D against D, TM-score 1.00
- P00282 · AlphaFold monomer V2.0 prediction for azurin (P00282) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 P00282
- Elsewhere: RCSB PDB 3IN0 · PDBe 3IN0 · UniProt P00282
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