scPDB - 2xru entry

Protein Data Bank Entry:

PDB ID : 2xru

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2010-09-22

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:	89.602
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.801	550.125

% Hydrophobic	% Polar
46.01	53.99
According to VolSite

Ligand :

HET Code:	400
Formula:	C27H31N6O2S
Molecular weight:	503.639 g/mol
DrugBank ID:	-
Buried Surface Area:	52.54 %
Polar Surface area:	122.8 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	4
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
4.67786	31.2995	5.30381

Binding mode :

What is Poseview ?

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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
C11	CD2	LEU- 139	3.6	0	Hydrophobic	false
S8	CG1	VAL- 147	4.19	0	Hydrophobic	false
C31	CG1	VAL- 147	3.75	0	Hydrophobic	false
O26	NZ	LYS- 162	3.2	158.32	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 162	3.62	36.41	Pi/Cation	false
N3	O	GLU- 211	2.7	147.5	H-Bond (Ligand Donor)	false
N2	N	ALA- 213	2.82	145.14	H-Bond (Protein Donor)	false
C36	CB	ASN- 261	4.24	0	Hydrophobic	false
S8	CD1	LEU- 263	3.79	0	Hydrophobic	false
C36	CB	ALA- 273	4.46	0	Hydrophobic	false
C36	CB	ASP- 274	4.43	0	Hydrophobic	false