MolNFT v1 · #89069 · protein

Aurora a in complex with YL1-038-18

4DEA · Aurora kinase a: “Aurora a in complex with YL1-038-18”. X-ray diffraction, 1 ligand (NHI), 2 pockets (best druggability 0.71). MolNFT v1 #89069 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4DEA
Type: protein
Length: 266 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: NHI
Pockets: 2 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 39% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Aurora kinase a (EC 2.7.11.1)	protein	266	39% helix, 19% strand	O14965

Ligands and binding sites

NHI · 4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid · ligand · chains A
EDO · 1,2-ethanediol · additive · 3 copies · 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	533	0.71	0.80	68	NHI
2	85	0.39	0.77	16	EDO

Compared structures

4DEA · Aurora A in complex with YL1-038-18 · 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 0.98

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 O14965
Elsewhere: RCSB PDB 4DEA · PDBe 4DEA · UniProt O14965

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