scPDB - 2c6e entry

Protein Data Bank Entry:

PDB ID : 2c6e

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2005-11-09

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
B	100 %

Ligand binding site composition:

B-Factor:	25.231
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.039	951.750

% Hydrophobic	% Polar
49.65	50.35
According to VolSite

Ligand :

HET Code:	HPM
Formula:	C28H32N7O4
Molecular weight:	530.598 g/mol
DrugBank ID:	-
Buried Surface Area:	52.23 %
Polar Surface area:	135.82 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	4
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
9.24128	28.8957	26.9414

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
O39	NH2	ARG- 136	2.65	156.17	H-Bond (Protein Donor)	false
O39	NH1	ARG- 136	3.29	127.24	H-Bond (Protein Donor)	false
C12	CB	LEU- 138	4.31	0	Hydrophobic	false
C16	CG	LEU- 138	4.01	0	Hydrophobic	false
N24	NZ	LYS- 161	3.09	127.73	H-Bond (Protein Donor)	false
O36	NZ	LYS- 161	2.88	148.33	H-Bond (Protein Donor)	false
C34	CD2	LEU- 177	3.53	0	Hydrophobic	false
C33	CG	GLU- 180	3.92	0	Hydrophobic	false
C33	CG2	VAL- 181	4.18	0	Hydrophobic	false
C33	CB	GLN- 184	4.19	0	Hydrophobic	false
C32	CG	GLN- 184	3.46	0	Hydrophobic	false
C32	CG	LEU- 195	4.34	0	Hydrophobic	false
C35	CD1	LEU- 207	3.62	0	Hydrophobic	false
C31	CD2	LEU- 209	4.29	0	Hydrophobic	false
N17	N	ALA- 212	3.27	156.59	H-Bond (Protein Donor)	false
N6	O	PRO- 213	3.48	123.06	H-Bond (Ligand Donor)	false
C12	CG2	THR- 216	4.44	0	Hydrophobic	false
C14	CD1	LEU- 262	3.96	0	Hydrophobic	false
C22	CD1	LEU- 262	4.45	0	Hydrophobic	false
C13	CD2	LEU- 262	4.01	0	Hydrophobic	false