MolNFT v1 · #53400 · protein

Crystal structure of CHK2 in complex with an inhibitor

2WTJ · Checkpoint kinase 2: “Crystal structure of CHK2 in complex with an inhibitor”. X-ray diffraction, 2 ligands (WTJ, NO3), 2 pockets (best druggability 0.52). MolNFT v1 #53400 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 2WTJ
Type: protein
Length: 287 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Checkpoint kinase 2
EC: 2.7.11.1
UniProt: Q9HBS5
Ligands: WTJ, NO3
Pockets: 2 · best druggability 0.52

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Checkpoint kinase 2 (EC 2.7.11.1)	protein	287	44% helix, 17% strand	Q9HBS5

Ligands and binding sites

WTJ · 2-amino-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N-[2-(dimethylamino)ethyl]pyridine-3-carboxamide · ligand · chains A
NO3 · Nitrate ion · ion · 2 copies · chains A
EDO · 1,2-ethanediol · additive · 4 copies · 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	197	0.52	0.78	35	WTJ, NO3
2	143	0.41	0.74	22	empty

Compared structures

2WTJ · Crystal structure of CHK2 in complex with an inhibitor · the same entry in another collection · chain A against A, TM-score 1.00

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 Q9HBS5
Elsewhere: RCSB PDB 2WTJ · PDBe 2WTJ · UniProt Q9HBS5

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