scPDB - 3q3b entry

Protein Data Bank Entry:

PDB ID : 3q3b

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2010-12-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glycogen synthase kinase-3 beta
ID:	GSK3B_HUMAN
AC:	P49841
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.26

Chains:

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

Ligand binding site composition:

B-Factor:	44.184
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.731	496.125

% Hydrophobic	% Polar
44.22	55.78
According to VolSite

Ligand :

HET Code:	55E
Formula:	C17H14N2O2
Molecular weight:	278.305 g/mol
DrugBank ID:	DB07151
Buried Surface Area:	57.7 %
Polar Surface area:	62.02 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
20.4423	-16.8859	10.2722

Binding mode :

What is Poseview ?

2D View
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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
C20	CD1	ILE- 62	3.73	0	Hydrophobic	false
C21	CG1	VAL- 70	4.37	0	Hydrophobic	false
C14	CG2	VAL- 70	4.18	0	Hydrophobic	false
C17	CB	ALA- 83	3.6	0	Hydrophobic	false
O3	NZ	LYS- 85	2.71	131.11	H-Bond (Protein Donor)	false
C16	CG2	VAL- 110	3.86	0	Hydrophobic	false
C15	CD1	LEU- 132	3.86	0	Hydrophobic	false
O18	O	ASP- 133	2.58	150.18	H-Bond (Ligand Donor)	false
C20	CE1	TYR- 134	3.89	0	Hydrophobic	false
O18	N	VAL- 135	2.83	131.65	H-Bond (Protein Donor)	false
C17	CD1	LEU- 188	3.67	0	Hydrophobic	false
C6	SG	CYS- 199	4.33	0	Hydrophobic	false
N1	OD2	ASP- 200	3.36	120.41	H-Bond (Ligand Donor)	false