MolNFT v1 · #26726 · protein

Crystal structure of adenosine deaminase ligated with a potent inhibitor

1WXY: “Crystal structure of adenosine deaminase ligated with a potent inhibitor”. X-ray diffraction, 2 ligands (FRK, ZN), 3 pockets (best druggability 0.72). MolNFT v1 #26726 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1WXY
Type: protein
Length: 349 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Adenosine deaminase
EC: 3.5.4.4
UniProt: P56658
Ligands: FRK, ZN
Pockets: 3 · best druggability 0.72

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Adenosine deaminase (EC 3.5.4.4)	protein	349	52% helix, 14% strand	P56658

Ligands and binding sites

FRK · N-[4,5-bis(4-hydroxyphenyl)-1,3-thiazol-2-yl]hexanamide · ligand · chains A
ZN · Zinc ion · metal · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	327	0.72	0.84	37	FRK
2	69	0.39	0.79	13	empty
3	75	0.33	0.75	18	empty

Compared structures

1WXY · Crystal structure of adenosine deaminase ligated with a potent inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
P56658 · AlphaFold monomer V2.0 prediction for adenosine deaminase (P56658) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P56658
Elsewhere: RCSB PDB 1WXY · PDBe 1WXY · UniProt P56658

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