scPDB - 4b7t entry

Protein Data Bank Entry:

PDB ID : 4b7t

Resolution :2.770 Å

Experimental Method : X-ray

Deposition Date : 2012-08-22

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
A	100 %

Ligand binding site composition:

B-Factor:	40.830
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.457	546.750

% Hydrophobic	% Polar
44.44	55.56
According to VolSite

Ligand :

HET Code:	CWT
Formula:	C15H18N3O3
Molecular weight:	288.322 g/mol
DrugBank ID:	-
Buried Surface Area:	49.32 %
Polar Surface area:	64.77 Å2

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

Mass center Coordinates

X	Y	Z
-9.15343	43.2947	-7.04843

Binding mode :

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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
CAQ	CD1	ILE- 62	4.39	0	Hydrophobic	false
CAV	CD1	ILE- 62	3.73	0	Hydrophobic	false
CAE	CZ	PHE- 67	4.04	0	Hydrophobic	false
CAE	CG2	VAL- 70	4.35	0	Hydrophobic	false
CAP	CG1	VAL- 70	4.03	0	Hydrophobic	false
CAR	CB	ALA- 83	3.66	0	Hydrophobic	false
OAM	NZ	LYS- 85	2.77	162.05	H-Bond (Protein Donor)	false
CAT	CG2	VAL- 110	4.47	0	Hydrophobic	false
CAT	CD1	LEU- 132	4.09	0	Hydrophobic	false
CAV	CE1	TYR- 134	3.66	0	Hydrophobic	false
OAW	N	VAL- 135	2.99	158.13	H-Bond (Protein Donor)	false
CAT	CD1	LEU- 188	3.66	0	Hydrophobic	false
CAS	CD1	LEU- 188	3.45	0	Hydrophobic	false