MolNFT v1 · #52457 · protein

Structure determination of aurora kinase in complex with inhibitor

2W1F · SERINE/THREONINE-protein kinase 6: “Structure determination of aurora kinase in complex with inhibitor”. X-ray diffraction, 1 ligand (L0F), 3 pockets (best druggability 0.69). MolNFT v1 #52457 on GenesisL1: 3D structure, binding…

PDB: 2W1F
Type: protein
Length: 253 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: SERINE/THREONINE-protein kinase 6
EC: 2.7.11.1
UniProt: O14965
Ligands: L0F
Pockets: 3 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 43% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	SERINE/THREONINE-protein kinase 6 (EC 2.7.11.1)	protein	253	43% helix, 18% strand	O14965

Ligands and binding sites

L0F · N-[3-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide · 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, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	420	0.69	0.81	41	L0F
2	59	0.35	0.78	10	empty
3	56	0.30	0.75	12	empty

Compared structures

2W1F · Structure determination of Aurora Kinase in complex with inhibitor · 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 0.99

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 2W1F · PDBe 2W1F · UniProt O14965

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