scPDB - 2bfy entry

Protein Data Bank Entry:

PDB ID : 2bfy

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2004-12-15

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
B	89 %
C	11 %

Ligand binding site composition:

B-Factor:	30.922
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.143	624.375

% Hydrophobic	% Polar
47.57	52.43
According to VolSite

Ligand :

HET Code:	H1N
Formula:	C29H33N4O3S
Molecular weight:	517.662 g/mol
DrugBank ID:	DB04703
Buried Surface Area:	55 %
Polar Surface area:	100.44 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
40.0276	51.3348	59.0815

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
CAW	CD	ARG- 97	4.07	0	Hydrophobic	false
CAV	CD1	LEU- 99	4.33	0	Hydrophobic	false
CAR	CG	LEU- 99	3.91	0	Hydrophobic	false
CAM	CB	LEU- 99	3.64	0	Hydrophobic	false
OBE	N	LYS- 103	3.09	171.24	H-Bond (Protein Donor)	false
CBC	CG1	VAL- 107	4.02	0	Hydrophobic	false
CAM	CB	VAL- 107	3.85	0	Hydrophobic	false
CBB	CG2	VAL- 107	4.04	0	Hydrophobic	false
CBG	CD2	LEU- 154	3.28	0	Hydrophobic	false
CBG	CD1	LEU- 170	4	0	Hydrophobic	false
NBI	O	GLU- 171	3.01	169.25	H-Bond (Ligand Donor)	false
OBK	N	ALA- 173	2.75	177.66	H-Bond (Protein Donor)	false
CAB	CG	GLU- 177	4.09	0	Hydrophobic	false
CAD	CD2	LEU- 223	4.35	0	Hydrophobic	false
CBC	CD1	LEU- 223	3.58	0	Hydrophobic	false
CAT	CB	ALA- 233	3.51	0	Hydrophobic	false
CAT	CB	ASP- 234	4.06	0	Hydrophobic	false