scPDB - 2vrx entry

Protein Data Bank Entry:

PDB ID : 2vrx

Resolution :1.860 Å

Experimental Method : X-ray

Deposition Date : 2008-04-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aurora kinase B-A
ID:	AUKBA_XENLA
AC:	Q6DE08
Organism:	Xenopus laevis
Reign:	Eukaryota
TaxID:	8355
EC Number:	2.7.11.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	24.609
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.765	729.000

% Hydrophobic	% Polar
45.37	54.63
According to VolSite

Ligand :

HET Code:	447
Formula:	C29H32N5O4
Molecular weight:	514.595 g/mol
DrugBank ID:	-
Buried Surface Area:	49.54 %
Polar Surface area:	99.04 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
9.42653	1.92882	4.82039

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
CAP	CD2	LEU- 99	4.17	0	Hydrophobic	false
CBH	CD2	LEU- 99	4.3	0	Hydrophobic	false
CAM	CD1	LEU- 99	4.08	0	Hydrophobic	false
CAA	CB	LEU- 99	3.69	0	Hydrophobic	false
C5	CD1	LEU- 99	4.34	0	Hydrophobic	false
CBG	CB	LEU- 99	4.1	0	Hydrophobic	false
CAK	CG2	VAL- 107	3.72	0	Hydrophobic	false
CAI	CD	LYS- 122	3.82	0	Hydrophobic	false
CAD	CD1	LEU- 138	3.68	0	Hydrophobic	false
CAC	CB	GLU- 141	3.55	0	Hydrophobic	false
CAC	CG1	ILE- 142	4.18	0	Hydrophobic	false
CAJ	CD2	LEU- 154	3.66	0	Hydrophobic	false
CAE	CE	MET- 156	3.48	0	Hydrophobic	false
CAE	CD1	LEU- 168	3.64	0	Hydrophobic	false
CAI	CD1	LEU- 170	3.99	0	Hydrophobic	false
CAH	CD1	LEU- 170	3.66	0	Hydrophobic	false
CAP	CE1	PHE- 172	3.93	0	Hydrophobic	false
CAM	CB	ALA- 173	4.45	0	Hydrophobic	false
N3	N	ALA- 173	3	166.1	H-Bond (Protein Donor)	false
CAN	CD2	LEU- 223	4.2	0	Hydrophobic	false
C5	CD1	LEU- 223	3.76	0	Hydrophobic	false
CAJ	CD1	LEU- 223	3.75	0	Hydrophobic	false
NAX	O	HOH- 2151	2.82	139.31	H-Bond (Ligand Donor)	false