scPDB - 2vgp entry

Protein Data Bank Entry:

PDB ID : 2vgp

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2007-11-15

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:	17.524
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.083	891.000

% Hydrophobic	% Polar
51.14	48.86
According to VolSite

Ligand :

HET Code:	AD6
Formula:	C11H10BrN3OS
Molecular weight:	312.186 g/mol
DrugBank ID:	-
Buried Surface Area:	50.17 %
Polar Surface area:	82.26 Å2

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

Mass center Coordinates

X	Y	Z
12.1527	-0.0866471	3.55153

Binding mode :

What is Poseview ?

2D View
3D View

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
SAL	CD1	LEU- 99	4.28	0	Hydrophobic	false
CAO	CD1	LEU- 99	4.27	0	Hydrophobic	false
CAG	CB	LEU- 99	4	0	Hydrophobic	false
CAF	CD2	LEU- 99	4.08	0	Hydrophobic	false
NAJ	O	LEU- 99	2.87	153.76	H-Bond (Ligand Donor)	false
SAL	CG1	VAL- 107	4.44	0	Hydrophobic	false
BR	CG1	VAL- 107	3.84	0	Hydrophobic	false
BR	CB	ALA- 120	4.31	0	Hydrophobic	false
BR	CD2	LEU- 154	4.14	0	Hydrophobic	false
BR	CD1	LEU- 170	3.7	0	Hydrophobic	false
NAI	N	ALA- 173	2.95	170.32	H-Bond (Protein Donor)	false
NAK	O	ALA- 173	2.82	165.91	H-Bond (Ligand Donor)	false
SAL	CD1	LEU- 223	3.91	0	Hydrophobic	false
BR	CD1	LEU- 223	4.39	0	Hydrophobic	false