MolNFT v1 · #158626 · protein

Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with COMPOUND_12 aka 4-[(2-METHANESULFONYLPHENYL)AMINO]-N- (H3)METHYL-6-[(pyridin-2- YL)AMINO]PYRIDAZINE-3-carboxamide

6NZR · Non-receptor tyrosine-protein kinase TYK2: “Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with COMPOUND_12 aka…”. X-ray diffraction, 2 ligands (LAJ, SO4), 6 pockets (best druggability 0.73). MolNFT v1…

PDB: 6NZR
Type: protein
Length: 519 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Non-receptor tyrosine-protein kinase TYK2
EC: 2.7.10.2
UniProt: P29597
Ligands: LAJ, SO4
Pockets: 6 · best druggability 0.73

Structure

x-ray diffraction · 2 distinct chains · 41% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2)	protein	260	40% helix, 20% strand	P29597
B	Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2)	protein	259	41% helix, 20% strand	P29597

Ligands and binding sites

LAJ · N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide · ligand · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	809	0.73	0.78	76	LAJ, SO4
2	390	0.70	0.82	44	LAJ
3	99	0.46	0.79	19	empty
4	61	0.39	0.79	18	empty
5	89	0.37	0.75	14	empty

Interfaces

1 interface between chains.

A–B · 496 Å² buried · 10 hydrogen bonds · protein-protein

Compared structures

6NZR · CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH… · 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 P29597
Elsewhere: RCSB PDB 6NZR · PDBe 6NZR · UniProt P29597

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