scPDB - 1q4l entry

Protein Data Bank Entry:

PDB ID : 1q4l

Resolution :2.770 Å

Experimental Method : X-ray

Deposition Date : 2003-08-04

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:	43.624
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.649	438.750

% Hydrophobic	% Polar
50.77	49.23
According to VolSite

Ligand :

HET Code:	679
Formula:	C17H9Cl2N2O4
Molecular weight:	376.170 g/mol
DrugBank ID:	DB01793
Buried Surface Area:	71.5 %
Polar Surface area:	98.33 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
39.4392	6.67468	34.2042

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
C16	CD1	ILE- 62	4.18	0	Hydrophobic	false
C17	CG1	ILE- 62	3.88	0	Hydrophobic	false
C17	CB	VAL- 70	3.93	0	Hydrophobic	false
C5	CG2	VAL- 70	3.91	0	Hydrophobic	false
CL7	CD	LYS- 85	3.4	0	Hydrophobic	false
N14	O	ASP- 133	3.01	167.92	H-Bond (Ligand Donor)	false
O13	N	VAL- 135	2.93	170.36	H-Bond (Protein Donor)	false
C21	CG2	THR- 138	4.06	0	Hydrophobic	false
O24	NH1	ARG- 141	2.87	136.29	H-Bond (Protein Donor)	false
O24	NH2	ARG- 141	3.17	127.25	H-Bond (Protein Donor)	false
O24	CZ	ARG- 141	3.4	0	Ionic (Protein Cationic)	false
O25	NE2	GLN- 185	2.66	148.28	H-Bond (Protein Donor)	false
C1	CD2	LEU- 188	4.28	0	Hydrophobic	false
C1	SG	CYS- 199	3.38	0	Hydrophobic	false
C3	CB	ASP- 200	3.53	0	Hydrophobic	false