scPDB - 3w2c entry

Protein Data Bank Entry:

PDB ID : 3w2c

Resolution :2.450 Å

Experimental Method : X-ray

Deposition Date : 2012-11-28

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
E	100 %

Ligand binding site composition:

B-Factor:	45.644
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.507	975.375

% Hydrophobic	% Polar
57.09	42.91
According to VolSite

Ligand :

HET Code:	N15
Formula:	C24H25N7O
Molecular weight:	427.502 g/mol
DrugBank ID:	-
Buried Surface Area:	63.01 %
Polar Surface area:	104.28 Å2

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

Mass center Coordinates

X	Y	Z
10.9803	-30.3203	47.5528

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
CBA	CB	LEU- 139	4.28	0	Hydrophobic	false
CBB	CD2	LEU- 139	4.14	0	Hydrophobic	false
CA	CE1	PHE- 144	4.49	0	Hydrophobic	false
CAF	CB	PHE- 144	4.26	0	Hydrophobic	false
CAF	CG1	VAL- 147	4.14	0	Hydrophobic	false
CAW	CG2	VAL- 147	4.22	0	Hydrophobic	false
CAI	CG2	VAL- 147	4.22	0	Hydrophobic	false
O	NZ	LYS- 162	2.51	136.66	H-Bond (Protein Donor)	false
CAA	CA	GLU- 181	4.21	0	Hydrophobic	false
CAB	CB	VAL- 182	4.1	0	Hydrophobic	false
CAK	CD2	LEU- 194	3.4	0	Hydrophobic	false
CAB	CD2	LEU- 196	4.28	0	Hydrophobic	false
CAB	CD2	LEU- 208	3.5	0	Hydrophobic	false
CAN	CD1	LEU- 208	4.2	0	Hydrophobic	false
NAT	O	GLU- 211	2.93	169.37	H-Bond (Ligand Donor)	false
NAU	O	ALA- 213	2.9	123.64	H-Bond (Ligand Donor)	false
CBC	CD1	LEU- 263	3.32	0	Hydrophobic	false