scPDB - 2np8 entry

Protein Data Bank Entry:

PDB ID : 2np8

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2006-10-26

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:	52.857
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.753	509.625

% Hydrophobic	% Polar
54.97	45.03
According to VolSite

Ligand :

HET Code:	CC3
Formula:	C21H18F3N5O
Molecular weight:	413.396 g/mol
DrugBank ID:	DB07545
Buried Surface Area:	52.83 %
Polar Surface area:	78.94 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-4.52573	31.2833	-5.2741

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
O27	NH2	ARG- 137	3.33	157.79	H-Bond (Protein Donor)	false
C20	CD2	LEU- 139	4.43	0	Hydrophobic	false
C19	CD1	LEU- 139	4.1	0	Hydrophobic	false
C24	CB	LEU- 139	3.84	0	Hydrophobic	false
F10	CD	LYS- 143	4.35	0	Hydrophobic	false
C6	CG2	VAL- 147	3.37	0	Hydrophobic	false
F9	CG2	VAL- 147	3.39	0	Hydrophobic	false
C13	CB	ALA- 160	3.77	0	Hydrophobic	false
C13	CD2	LEU- 194	3.77	0	Hydrophobic	false
N18	O	ALA- 213	2.68	137.4	H-Bond (Ligand Donor)	false
N15	N	ALA- 213	2.83	166.86	H-Bond (Protein Donor)	false
N25	O	PRO- 214	3.28	170.48	H-Bond (Ligand Donor)	false
C3	CG2	THR- 217	4.28	0	Hydrophobic	false
C13	CD1	LEU- 263	3.59	0	Hydrophobic	false
C2	CD2	LEU- 263	4.25	0	Hydrophobic	false
C24	CD2	LEU- 263	4.16	0	Hydrophobic	false