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Structure of aurora-2 in complex with pha-739358

Analyse Structure of aurora-2 in complex with pha-739358 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 2J50
Type: protein
Length: 498 residues
Chains: 2
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: 627, SO4
Pockets: 4 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	SERINE/THREONINE-protein kinase 6 (EC 2.7.11.1)	protein	249	42% helix, 20% strand	O14965

Ligands and binding sites

627 · N-[(3E)-5-[(2R)-2-methoxy-2-phenylacetyl]pyrrolo[3,4-c]pyrazol-3(5H)-ylidene]-4-(4-methylpiperazin-1-yl)benzamide · ligand · 2 copies · chains A, B
SO4 · Sulfate ion · ion · 2 copies · chains A, B

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

Pockets

4 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	548	0.69	0.78	41	627, SO4
2	529	0.68	0.78	41	627, SO4
3	83	0.46	0.81	19	empty
4	85	0.45	0.80	19	empty

Interfaces

1 interface between chains.

A–B · 74 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

2J50 · Structure of Aurora-2 in complex with PHA-739358 · 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 0.97

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 2J50 · PDBe 2J50 · UniProt O14965

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