scPDB - 3sd0 entry

Protein Data Bank Entry:

PDB ID : 3sd0

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2011-06-08

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:	56.646
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.953	600.750

% Hydrophobic	% Polar
47.75	52.25
According to VolSite

Ligand :

HET Code:	TSK
Formula:	C22H14FIN2O4
Molecular weight:	516.260 g/mol
DrugBank ID:	-
Buried Surface Area:	61.73 %
Polar Surface area:	73.47 Å2

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

Mass center Coordinates

X	Y	Z
30.6647	-8.2457	-25.9902

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
C17	CD1	ILE- 62	3.7	0	Hydrophobic	false
C33	CD1	PHE- 67	3.58	0	Hydrophobic	false
F30	CG2	VAL- 70	3.47	0	Hydrophobic	false
C22	CG1	VAL- 70	3.86	0	Hydrophobic	false
N1	O	ASP- 133	2.85	139.53	H-Bond (Ligand Donor)	false
O6	N	VAL- 135	2.83	151.7	H-Bond (Protein Donor)	false
C26	CG2	THR- 138	3.99	0	Hydrophobic	false
C26	CD2	LEU- 188	4.35	0	Hydrophobic	false
C18	SG	CYS- 199	3.42	0	Hydrophobic	false
C33	CB	ASP- 200	4.33	0	Hydrophobic	false
C20	CB	ASP- 200	3.93	0	Hydrophobic	false