MolNFT v1 · #97747 · protein
Investigating the functional significance of the interlocked pair structural determinants in pseudomonas aeruginosa azurin (V31I/V95K/Y108F)
4KO6: “Investigating the functional significance of the interlocked pair structural determinants in pseudomonas…”. X-ray diffraction, 1 ligand (CU), 3 pockets (best druggability 0.68). MolNFT v1 #97747 on GenesisL1: 3D structure, binding…
- PDB
- 4KO6
- 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
- 3 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 18% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Azurin | protein | 128 | 18% helix, 34% 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
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 610 | 0.68 | 0.77 | 60 | empty |
| 2 | 272 | 0.55 | 0.77 | 32 | empty |
| 3 | 127 | 0.40 | 0.75 | 21 | empty |
Interfaces
4 interfaces between chains.
- A–B · 480 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 305 Ų buried · 3 hydrogen bonds · protein-protein
- A–D · 257 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 201 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 4KO6 · Investigating the functional significance of the interlocked pair structural determinants… · 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 B 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 4KO6 · PDBe 4KO6 · UniProt P00282
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