MolNFT v1 · #36400 · protein

Structure of the kinase domain of an imatinib-resistant abl mutant in complex with the aurora kinase inhibitor vx-680

2F4J · Proto-oncogene tyrosine-protein kinase ABL1: “Structure of the kinase domain of an imatinib-resistant abl mutant in complex with the aurora kinase…”. X-ray diffraction, 1 ligand (VX6), 2 pockets (best druggability 0.70). MolNFT v1…

PDB: 2F4J
Type: protein
Length: 287 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Proto-oncogene tyrosine-protein kinase ABL1
EC: 2.7.1.112
Ligands: VX6
Pockets: 2 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 44% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Proto-oncogene tyrosine-protein kinase ABL1 (EC 2.7.1.112)	protein	287	44% helix, 16% strand	—

Ligands and binding sites

VX6 · Cyclopropanecarboxylic acid {4-[4-(4-methyl-piperazin-1-yl)-6-(5-methyl-2H-pyrazol-3-ylamino)-pyrimidin-2-ylsulfanyl]-phenyl}-amide · ligand · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	408	0.70	0.81	51	VX6
2	61	0.47	0.83	15	empty

Compared structures

2F4J · Structure of the Kinase Domain of an Imatinib-Resistant Abl Mutant in Complex with the… · 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
Elsewhere: RCSB PDB 2F4J · PDBe 2F4J

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