Research workbench

Src family kinase hck with bound inhibitor a-420983

Analyse Src family kinase hck with bound inhibitor a-420983 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2C0I
Type: protein
Length: 868 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tyrosine-protein kinase hck
EC: 2.7.1.112
UniProt: P08631
Ligands: L1G, CA
Pockets: 14 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Tyrosine-protein kinase hck (EC 2.7.1.112)	protein	434	30% helix, 24% strand	P08631

Ligands and binding sites

L1G · N-(4-{4-amino-1-[4-(4-methylpiperazin-1-yl)-trans-cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)-1-methyl-1H-indole-2-carboxamide · ligand · 2 copies · chains A, B
CA · Calcium ion · metal · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	253	0.76	0.89	36	L1G
2	1157	0.76	0.78	106	empty
3	550	0.74	0.82	62	L1G
4	302	0.65	0.81	42	empty
5	221	0.59	0.80	33	empty

Interfaces

1 interface between chains.

A–B · 989 Å² buried · 18 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

2C0I · Src family kinase Hck with bound inhibitor A-420983 · the same entry in another collection · chain A against A, TM-score 1.00
P08631 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase hck (P08631) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P08631
Elsewhere: RCSB PDB 2C0I · PDBe 2C0I · UniProt P08631

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