scPDB - 3w16 entry

Protein Data Bank Entry:

PDB ID : 3w16

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2012-11-07

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:	23.923
Number of residues:	25
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.743	553.500

% Hydrophobic	% Polar
49.39	50.61
According to VolSite

Ligand :

HET Code:	P9J
Formula:	C18H15N5O
Molecular weight:	317.345 g/mol
DrugBank ID:	-
Buried Surface Area:	50.83 %
Polar Surface area:	73.38 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-4.36808	32.0247	-4.77025

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
C8	CB	LEU- 139	4.4	0	Hydrophobic	false
C16	CB	LEU- 139	4.49	0	Hydrophobic	false
C23	CG1	VAL- 147	4.33	0	Hydrophobic	false
C15	CG2	VAL- 147	3.71	0	Hydrophobic	false
C23	CB	ALA- 160	4.13	0	Hydrophobic	false
C23	CD1	LEU- 194	3.93	0	Hydrophobic	false
C23	CD1	LEU- 210	4.25	0	Hydrophobic	false
N21	O	GLU- 211	2.92	169.12	H-Bond (Ligand Donor)	false
N17	O	ALA- 213	2.99	130.47	H-Bond (Ligand Donor)	false
N22	N	ALA- 213	2.72	178.35	H-Bond (Protein Donor)	false
C12	CG2	THR- 217	3.84	0	Hydrophobic	false
C23	CD1	LEU- 263	3.83	0	Hydrophobic	false