MolNFT v1 · #37470 · protein

A src-like inactive conformation in the abl tyrosine kinase domain

2G2H: “A src-like inactive conformation in the abl tyrosine kinase domain”. X-ray diffraction, 1 ligand (P16), 5 pockets (best druggability 0.81). MolNFT v1 #37470 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2G2H
Type: protein
Length: 544 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Abl tyrosine
UniProt: P00519
Ligands: P16
Pockets: 5 · best druggability 0.81

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Abl tyrosine	protein	272	43% helix, 19% strand	P00519

Ligands and binding sites

P16 · 6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one · ligand · 2 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, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	960	0.81	0.82	89	P16
2	441	0.70	0.81	50	P16
3	247	0.52	0.75	35	empty
4	88	0.49	0.82	19	empty
5	74	0.47	0.82	17	empty

Interfaces

1 interface between chains.

A–B · 896 Å² buried · 13 hydrogen bonds · protein-protein

Compared structures

2G2H · A Src-like Inactive Conformation in the Abl Tyrosine Kinase Domain · the same entry in another collection · chain A against A, TM-score 1.00
P00519 · AlphaFold monomer V2.0 prediction for tyrosine-protein kinase ABL1 (P00519) · a predicted model of the same protein · chain B against A, TM-score 0.96

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 P00519
Elsewhere: RCSB PDB 2G2H · PDBe 2G2H · UniProt P00519

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