scPDB - 4dit entry

Protein Data Bank Entry:

PDB ID : 4dit

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2012-01-31

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:	56.961
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.166	789.750

% Hydrophobic	% Polar
52.56	47.44
According to VolSite

Ligand :

HET Code:	0KD
Formula:	C16H11N5OS
Molecular weight:	321.356 g/mol
DrugBank ID:	-
Buried Surface Area:	60.86 %
Polar Surface area:	111.8 Å2

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

Mass center Coordinates

X	Y	Z
10.8934	-4.77961	-9.5357

Binding mode :

What is Poseview ?

2D View
3D View

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
C14	CG1	VAL- 70	4.44	0	Hydrophobic	false
C18	CG2	VAL- 70	4.39	0	Hydrophobic	false
C13	CB	ALA- 83	3.58	0	Hydrophobic	false
N21	NZ	LYS- 85	3.24	136.4	H-Bond (Protein Donor)	false
C13	CG2	VAL- 110	3.78	0	Hydrophobic	false
C13	CB	LEU- 132	3.91	0	Hydrophobic	false
N7	O	VAL- 135	2.63	153.36	H-Bond (Ligand Donor)	false
N11	N	VAL- 135	2.98	144.68	H-Bond (Protein Donor)	false
S3	CG2	THR- 138	3.86	0	Hydrophobic	false
S3	CD	ARG- 141	3.38	0	Hydrophobic	false
C14	CD1	LEU- 188	3.74	0	Hydrophobic	false
C18	SG	CYS- 199	4.27	0	Hydrophobic	false
C19	CB	ASP- 200	4.34	0	Hydrophobic	false