scPDB - 2xne entry

Protein Data Bank Entry:

PDB ID : 2xne

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2010-08-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aurora kinase A
ID:	AURKA_HUMAN
AC:	O14965
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	78.151
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.282	442.125

% Hydrophobic	% Polar
58.02	41.98
According to VolSite

Ligand :

HET Code:	ASH
Formula:	C21H20ClN6O
Molecular weight:	407.876 g/mol
DrugBank ID:	-
Buried Surface Area:	47.67 %
Polar Surface area:	68.83 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
3.43731	-32.963	-3.98276

Binding mode :

What is Poseview ?

2D View
3D View

Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C19	CB	LEU- 139	4.46	0	Hydrophobic	false
C18	CD2	LEU- 139	4.25	0	Hydrophobic	false
CL	CG1	VAL- 147	4.04	0	Hydrophobic	false
CL	CB	ALA- 160	4.31	0	Hydrophobic	false
CL	CD2	LEU- 194	3.71	0	Hydrophobic	false
CL	CD1	LEU- 210	3.86	0	Hydrophobic	false
N04	N	ALA- 213	2.96	167.39	H-Bond (Protein Donor)	false
N17	O	ALA- 213	2.83	137.01	H-Bond (Ligand Donor)	false
C10	CG2	THR- 217	3.48	0	Hydrophobic	false
CL	CD1	LEU- 263	4.09	0	Hydrophobic	false