scPDB - 1mq4 entry

Protein Data Bank Entry:

PDB ID : 1mq4

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2002-09-13

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:	36.344
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.786	502.875

% Hydrophobic	% Polar
53.69	46.31
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	66.77 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-7.29393	27.3756	80.0818

Binding mode :

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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
O2B	N	LYS- 143	2.63	162.09	H-Bond (Protein Donor)	false
C1'	CG2	VAL- 147	4.41	0	Hydrophobic	false
C5'	CG2	VAL- 147	4.11	0	Hydrophobic	false
O1B	NZ	LYS- 162	2.89	135.84	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 162	2.64	168.98	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 162	2.89	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 162	2.64	0	Ionic (Protein Cationic)	false
N6	O	GLU- 211	2.7	149.35	H-Bond (Ligand Donor)	false
N1	N	ALA- 213	3.17	165.31	H-Bond (Protein Donor)	false
C2'	CG2	THR- 217	3.53	0	Hydrophobic	false
O3'	O	GLU- 260	2.6	163.92	H-Bond (Ligand Donor)	false
C2'	CD2	LEU- 263	4.24	0	Hydrophobic	false
O1B	MG	MG- 2086	1.89	0	Metal Acceptor	false
O3B	MG	MG- 2088	1.99	0	Metal Acceptor	false
O2A	MG	MG- 2088	1.91	0	Metal Acceptor	false