scPDB - 2x6d entry

Protein Data Bank Entry:

PDB ID : 2x6d

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2010-02-17

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:	58.855
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.133	658.125

% Hydrophobic	% Polar
52.31	47.69
According to VolSite

Ligand :

HET Code:	X6D
Formula:	C28H33BrClN6O
Molecular weight:	584.958 g/mol
DrugBank ID:	-
Buried Surface Area:	54.03 %
Polar Surface area:	64.17 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	4
Rings:	6
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	3
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-2.65578	30.7588	81.7126

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
CBD	CD2	LEU- 139	4.46	0	Hydrophobic	false
CBF	CD1	LEU- 139	4.32	0	Hydrophobic	false
CAS	CB	LEU- 139	3.88	0	Hydrophobic	false
CL	CG2	VAL- 147	4.41	0	Hydrophobic	false
CBF	CG1	VAL- 147	4.18	0	Hydrophobic	false
CAZ	CG2	VAL- 147	3.84	0	Hydrophobic	false
CBC	CB	ALA- 160	3.85	0	Hydrophobic	false
CL	CG	LYS- 162	3.96	0	Hydrophobic	false
CL	CD2	LEU- 164	3.95	0	Hydrophobic	false
BR	CD2	LEU- 194	4.04	0	Hydrophobic	false
BR	CD1	LEU- 210	3.96	0	Hydrophobic	false
NAX	O	ALA- 213	2.95	135.48	H-Bond (Ligand Donor)	false
NAV	N	ALA- 213	2.89	164.23	H-Bond (Protein Donor)	false
CAM	CD	ARG- 220	3.87	0	Hydrophobic	false
CBC	CD1	LEU- 263	4.04	0	Hydrophobic	false
CBF	CD2	LEU- 263	4.34	0	Hydrophobic	false