scPDB - 3w18 entry

Protein Data Bank Entry:

PDB ID : 3w18

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2012-11-09

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:	39.684
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.341	1039.500

% Hydrophobic	% Polar
46.10	53.90
According to VolSite

Ligand :

HET Code:	N13
Formula:	C25H18FN7O
Molecular weight:	451.455 g/mol
DrugBank ID:	-
Buried Surface Area:	48.89 %
Polar Surface area:	115.13 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	4
Rings:	6
Aromatic rings:	6
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
7.35003	-4.63353	13.8931

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
C18	CD1	LEU- 139	4.49	0	Hydrophobic	false
C08	CD1	LEU- 139	4.4	0	Hydrophobic	false
C09	CB	LEU- 139	3.89	0	Hydrophobic	false
C15	CG1	VAL- 147	3.85	0	Hydrophobic	false
C17	CG2	VAL- 147	4.34	0	Hydrophobic	false
C14	CG2	VAL- 147	4.13	0	Hydrophobic	false
C19	CB	ALA- 160	4.39	0	Hydrophobic	false
C26	CD	LYS- 162	3.76	0	Hydrophobic	false
C31	CG	GLN- 185	3.41	0	Hydrophobic	false
C17	CD1	LEU- 194	3.53	0	Hydrophobic	false
C32	CD1	LEU- 208	3.64	0	Hydrophobic	false
C17	CD1	LEU- 210	4.44	0	Hydrophobic	false
C30	CD2	LEU- 210	3.99	0	Hydrophobic	false
N11	O	GLU- 211	2.96	152.98	H-Bond (Ligand Donor)	false
N03	O	ALA- 213	2.69	128.97	H-Bond (Ligand Donor)	false
C14	CD2	LEU- 263	4.14	0	Hydrophobic	false
C19	CD1	LEU- 263	3.45	0	Hydrophobic	false
C17	CD1	LEU- 263	3.74	0	Hydrophobic	false