MolNFT v1 · #109466 · protein

Selection of fragments for kinase inhibitor design: decoration is key

4X3J · Angiopoietin-1 receptor: “Selection of fragments for kinase inhibitor design: decoration is key”. X-ray diffraction, 1 ligand (3WR), 2 pockets (best druggability 0.57). MolNFT v1 #109466 on GenesisL1: 3D structure, binding sites and…

PDB: 4X3J
Type: protein
Length: 234 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Angiopoietin-1 receptor
EC: 2.7.10.1
UniProt: Q02763
Ligands: 3WR
Pockets: 2 · best druggability 0.57

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 9% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Angiopoietin-1 receptor (EC 2.7.10.1)	protein	234	45% helix, 9% strand	Q02763

Ligands and binding sites

3WR · 1-[4-(4-amino-5-oxopyrido[2,3-d]pyrimidin-8(5H)-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea · ligand · 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	177	0.57	0.80	24	3WR
2	113	0.50	0.81	27	empty

Compared structures

4X3J · Selection of fragments for kinase inhibitor design: decoration is key · the same entry in another collection · chain A against A, TM-score 1.00
Q02763 · AlphaFold monomer V2.0 prediction for angiopoietin-1 receptor (Q02763) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 Q02763
Elsewhere: RCSB PDB 4X3J · PDBe 4X3J · UniProt Q02763

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