scPDB - 1q3w entry

Protein Data Bank Entry:

PDB ID : 1q3w

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2003-08-01

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:	50.871
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.036	938.250

% Hydrophobic	% Polar
42.45	57.55
According to VolSite

Ligand :

HET Code:	ATU
Formula:	C16H11N3O3
Molecular weight:	293.277 g/mol
DrugBank ID:	DB04014
Buried Surface Area:	61.72 %
Polar Surface area:	90.71 Å2

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

Mass center Coordinates

X	Y	Z
38.784	6.38059	34.7159

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
C3	CD1	ILE- 62	4.17	0	Hydrophobic	false
C19	CG1	VAL- 70	4.31	0	Hydrophobic	false
C3	CB	ALA- 83	4.21	0	Hydrophobic	false
O21	NZ	LYS- 85	2.95	168.85	H-Bond (Protein Donor)	false
O21	NZ	LYS- 85	2.95	0	Ionic (Protein Cationic)	false
C3	CD1	TYR- 134	4.1	0	Hydrophobic	false
N1	O	VAL- 135	2.57	171.53	H-Bond (Ligand Donor)	false
O4	N	VAL- 135	2.88	169.76	H-Bond (Protein Donor)	false
C10	CG2	THR- 138	3.64	0	Hydrophobic	false
C9	CD	ARG- 141	4.17	0	Hydrophobic	false
C5	CD2	LEU- 188	4.18	0	Hydrophobic	false
C15	CD2	LEU- 188	4.38	0	Hydrophobic	false
C17	SG	CYS- 199	3.73	0	Hydrophobic	false
C17	CB	ASP- 200	3.84	0	Hydrophobic	false