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MolNFT v1 · #108875 · protein

Reversible S-nitrosylation in an engineered mutant of pseudomonas aeruginosa azurin with red copper site

4WKX: “Reversible S-nitrosylation in an engineered mutant of pseudomonas aeruginosa azurin with red copper site”. X-ray diffraction, 1 ligand (CU), 2 pockets (best druggability 0.57). MolNFT v1 #108875 on GenesisL1: 3D structure, binding…

PDB
4WKX
Type
protein
Length
256 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Azurin
UniProt
P00282
Ligands
CU
Pockets
2 · best druggability 0.57

Structure

x-ray diffraction · 1 distinct chain · 19% helix, 33% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BAzurinprotein12819% helix, 33% strandP00282

Ligands and binding sites

  • CU · Copper (II) ion · metal · 4 copies · chains A, B
  • TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol · additive · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
1530.570.9018empty
2750.360.7719empty

Interfaces

1 interface between chains.

  • A–B · 188 Ų buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

  • 4WKX · Reversible S-Nitrosylation in an Engineered Mutant of Pseudomonas aeruginosa Azurin with… · the same entry in another collection · chain A against A, 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 0.97

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