MolNFT v1 · #35119 · protein

Crystal structure of adenosine deaminase complexed with potent inhibitors

2E1W: “Crystal structure of adenosine deaminase complexed with potent inhibitors”. X-ray diffraction, 2 ligands (FR6, ZN), 2 pockets (best druggability 0.74). MolNFT v1 #35119 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2E1W
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: FR6, ZN
Pockets: 2 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 53% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Adenosine deaminase (EC 3.5.4.4)	protein	349	53% helix, 14% strand	P56658

Ligands and binding sites

FR6 · 1-{(1R,2S)-2-hydroxy-1-[2-(1-naphthyl)ethyl]propyl}-1H-imidazole-4-carboxamide · 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

2 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	359	0.74	0.85	44	FR6
2	85	0.35	0.75	14	empty

Compared structures

2E1W · Crystal structure of adenosine deaminase complexed with potent inhibitors · 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 2E1W · PDBe 2E1W · UniProt P56658

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