MolNFT v1 · #124529 · protein

Crystal structure of JAK1 in complex with ADP

5KHW · Tyrosine-protein kinase JAK1: “Crystal structure of JAK1 in complex with ADP”. X-ray diffraction, 2 ligands (ADP, MG), 3 pockets (best druggability 0.73). MolNFT v1 #124529 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 5KHW
Type: protein
Length: 556 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tyrosine-protein kinase JAK1
EC: 2.7.10.2
UniProt: P23458
Ligands: ADP, MG
Pockets: 3 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Tyrosine-protein kinase JAK1 (EC 2.7.10.2)	protein	278	40% helix, 20% strand	P23458

Ligands and binding sites

ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
MG · Magnesium ion · metal · 2 copies · chains A, B

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

Pockets

3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	535	0.73	0.81	54	ADP, MG
2	907	0.73	0.77	87	empty
3	651	0.72	0.79	57	ADP, MG

Interfaces

1 interface between chains.

A–B · 470 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 modified (phosphorylation).

Compared structures

5KHW · Crystal structure of JAK1 in complex with ADP · 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 P23458
Elsewhere: RCSB PDB 5KHW · PDBe 5KHW · UniProt P23458

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