MolNFT v1 · #158613 · protein

Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with COMPOUND_5 aka 4-[(2-carbamoylphen YL)AMINO]-6-[(5- fluoropyridin-2-YL)AMINO]-N-methylpyridine -3-carboxamide

6NZE · Non-receptor tyrosine-protein kinase TYK2: “Crystal structure of tyrosine kinase 2 JH2 (pseudo kinase domain) complexed with COMPOUND_5 aka…”. X-ray diffraction, 2 ligands (L8Y, SO4), 5 pockets (best druggability 0.72). MolNFT v1…

PDB: 6NZE
Type: protein
Length: 504 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: L8Y, SO4
Pockets: 5 · best druggability 0.72

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	250	40% helix, 20% strand	P29597
B	Non-receptor tyrosine-protein kinase TYK2 (EC 2.7.10.2)	protein	254	41% helix, 20% strand	P29597

Ligands and binding sites

L8Y · 4-[(2-carbamoylphenyl)amino]-6-[(5-fluoropyridin-2-yl) amino]-N-methylpyridine-3-carboxamide · ligand · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 4 copies · chains A, B

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

Pockets

5 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	707	0.72	0.78	74	L8Y, SO4
2	362	0.68	0.81	42	L8Y
3	117	0.45	0.78	31	empty
4	58	0.27	0.73	14	empty
5	51	0.27	0.74	17	empty

Interfaces

1 interface between chains.

A–B · 497 Å² buried · 8 hydrogen bonds · protein-protein

Compared structures

6NZE · 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 6NZE · PDBe 6NZE · UniProt P29597

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