MolNFT v1 · #107274 · protein

C-src in complex with ruxolitinib

4U5J · Proto-oncogene tyrosine-protein kinase src: “C-src in complex with ruxolitinib”. X-ray diffraction, 1 ligand (RXT), 3 pockets (best druggability 0.75). MolNFT v1 #107274 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4U5J
Type: protein
Length: 534 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Proto-oncogene tyrosine-protein kinase src
EC: 2.7.10.2
UniProt: P00523
Ligands: RXT
Pockets: 3 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Proto-oncogene tyrosine-protein kinase src (EC 2.7.10.2)	protein	267	38% helix, 18% strand	P00523

Ligands and binding sites

RXT · (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile · ligand · 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	712	0.75	0.80	57	RXT
2	429	0.64	0.78	46	RXT
3	328	0.62	0.79	35	empty

Interfaces

1 interface between chains.

A–B · 438 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

4U5J · C-Src in complex with Ruxolitinib · 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 P00523
Elsewhere: RCSB PDB 4U5J · PDBe 4U5J · UniProt P00523

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