scPDB - 3l1s entry

Protein Data Bank Entry:

PDB ID : 3l1s

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2009-12-14

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:	34.675
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.963	688.500

% Hydrophobic	% Polar
46.57	53.43
According to VolSite

Ligand :

HET Code:	Z92
Formula:	C17H15ClN4O3
Molecular weight:	358.779 g/mol
DrugBank ID:	-
Buried Surface Area:	66.51 %
Polar Surface area:	84.31 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
38.3708	34.9804	53.2096

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	4.13	0	Hydrophobic	false
C25	CD1	ILE- 62	3.92	0	Hydrophobic	false
C4	CG2	VAL- 70	3.67	0	Hydrophobic	false
C5	CG1	VAL- 70	3.79	0	Hydrophobic	false
C1	CG	LYS- 85	3.85	0	Hydrophobic	false
C10	CD	LYS- 85	3.58	0	Hydrophobic	false
C8	CD	LYS- 85	3.76	0	Hydrophobic	false
C10	SD	MET- 101	4.19	0	Hydrophobic	false
C10	CD1	LEU- 132	3.37	0	Hydrophobic	false
C7	CD1	LEU- 132	3.53	0	Hydrophobic	false
O15	N	VAL- 135	2.51	149.51	H-Bond (Protein Donor)	false
CL23	CG2	THR- 138	4.28	0	Hydrophobic	false
C22	CG2	THR- 138	3.88	0	Hydrophobic	false
CL23	CD	ARG- 141	3.36	0	Hydrophobic	false
C6	CD1	LEU- 188	4.19	0	Hydrophobic	false
C25	CD2	LEU- 188	4.18	0	Hydrophobic	false
C5	SG	CYS- 199	3.99	0	Hydrophobic	false
C7	CB	CYS- 199	3.66	0	Hydrophobic	false
C1	CB	ASP- 200	3.75	0	Hydrophobic	false
C3	CB	ASP- 200	4.34	0	Hydrophobic	false
O9	N	ASP- 200	3.11	140.25	H-Bond (Protein Donor)	false