scPDB - 4dea entry

Protein Data Bank Entry:

PDB ID : 4dea

Resolution :2.450 Å

Experimental Method : X-ray

Deposition Date : 2012-01-20

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:	36.788
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.690	523.125

% Hydrophobic	% Polar
45.81	54.19
According to VolSite

Ligand :

HET Code:	NHI
Formula:	C18H12N4O4
Molecular weight:	348.312 g/mol
DrugBank ID:	-
Buried Surface Area:	55.6 %
Polar Surface area:	130.1 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-4.25008	-31.4192	4.59612

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
O26	NH2	ARG- 137	2.84	149.72	H-Bond (Protein Donor)	false
O26	NH1	ARG- 137	3.02	140.57	H-Bond (Protein Donor)	false
O26	CZ	ARG- 137	3.36	0	Ionic (Protein Cationic)	false
C09	CD1	LEU- 139	4.04	0	Hydrophobic	false
C10	CB	LEU- 139	4.09	0	Hydrophobic	false
C07	CD2	LEU- 139	3.72	0	Hydrophobic	false
C21	CB	LEU- 139	3.83	0	Hydrophobic	false
C14	CG1	VAL- 147	3.94	0	Hydrophobic	false
C16	CG2	VAL- 147	3.86	0	Hydrophobic	false
C21	CB	VAL- 147	3.81	0	Hydrophobic	false
C14	CB	ALA- 160	4	0	Hydrophobic	false
C14	CD2	LEU- 194	4.11	0	Hydrophobic	false
N01	O	ALA- 213	2.65	159.48	H-Bond (Ligand Donor)	false
N03	N	ALA- 213	2.95	170.98	H-Bond (Protein Donor)	false
C19	CG2	THR- 217	3.86	0	Hydrophobic	false
O25	CZ	ARG- 220	3.3	0	Ionic (Protein Cationic)	false
O26	CZ	ARG- 220	3.97	0	Ionic (Protein Cationic)	false
C14	CD1	LEU- 263	3.52	0	Hydrophobic	false
C10	CD2	LEU- 263	4.06	0	Hydrophobic	false
C17	CD2	LEU- 263	4.29	0	Hydrophobic	false