MolNFT v1 · #82892 · protein

Aurora kinase a complexed to pyrazole aminoquinoline I

3W10: “Aurora kinase a complexed to pyrazole aminoquinoline I”. X-ray diffraction, 1 ligand (RO9), 3 pockets (best druggability 0.56). MolNFT v1 #82892 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3W10
Type: protein
Length: 263 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Aurora kinase a
EC: 2.7.11.1
UniProt: O14965
Ligands: RO9
Pockets: 3 · best druggability 0.56

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aurora kinase a (EC 2.7.11.1)	protein	263	44% helix, 16% strand	O14965

Ligands and binding sites

RO9 · 1-(3-methoxyphenyl)-N-(5-methyl-1H-pyrazol-3-yl)isoquinolin-3-amine · ligand · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	181	0.56	0.80	33	RO9
2	223	0.51	0.76	30	empty
3	79	0.31	0.73	17	empty

Compared structures

3W10 · Aurora kinase A complexed to pyrazole aminoquinoline I · the same entry in another collection · chain A against A, TM-score 1.00
O14965 · AlphaFold monomer V2.0 prediction for aurora kinase a (O14965) · a predicted model of the same protein · chain A against A, TM-score 0.91

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 O14965
Elsewhere: RCSB PDB 3W10 · PDBe 3W10 · UniProt O14965

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