scPDB - 4b8m entry

Protein Data Bank Entry:

PDB ID : 4b8m

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2012-08-28

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
B	100 %

Ligand binding site composition:

B-Factor:	23.950
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.584	1029.375

% Hydrophobic	% Polar
42.62	57.38
According to VolSite

Ligand :

HET Code:	VX6
Formula:	C23H29N8OS
Molecular weight:	465.594 g/mol
DrugBank ID:	-
Buried Surface Area:	56.61 %
Polar Surface area:	128.57 Å2

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

Mass center Coordinates

X	Y	Z
39.0934	52.039	58.6105

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
S23	CB	LEU- 99	4.3	0	Hydrophobic	false
S23	CD2	PHE- 104	4.01	0	Hydrophobic	false
C25	CB	PHE- 104	3.33	0	Hydrophobic	false
DuAr	DuAr	PHE- 104	3.56	0	Aromatic Face/Face	false
C21	CG1	VAL- 107	3.81	0	Hydrophobic	false
C26	CG2	VAL- 107	4.29	0	Hydrophobic	false
C21	CB	ALA- 120	4.12	0	Hydrophobic	false
C21	CD2	LEU- 154	4.08	0	Hydrophobic	false
C21	CD1	LEU- 170	3.85	0	Hydrophobic	false
C35	CD1	LEU- 170	4.47	0	Hydrophobic	false
N19	O	GLU- 171	2.74	143.32	H-Bond (Ligand Donor)	false
N14	O	ALA- 173	2.91	161.93	H-Bond (Ligand Donor)	false
N20	N	ALA- 173	2.74	166.28	H-Bond (Protein Donor)	false
S23	CG	GLU- 177	4.45	0	Hydrophobic	false
C29	CG	GLU- 177	3.64	0	Hydrophobic	false
C21	CD1	LEU- 223	4.45	0	Hydrophobic	false
C28	CD2	LEU- 223	3.57	0	Hydrophobic	false
C33	CB	ALA- 233	4.33	0	Hydrophobic	false
C34	CB	ASP- 234	4.02	0	Hydrophobic	false