scPDB - 3i4b entry

Protein Data Bank Entry:

PDB ID : 3i4b

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2009-07-01

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	3 %
B	97 %

Ligand binding site composition:

B-Factor:	28.992
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.594	1896.750

% Hydrophobic	% Polar
43.06	56.94
According to VolSite

Ligand :

HET Code:	Z48
Formula:	C24H23N5O2
Molecular weight:	413.472 g/mol
DrugBank ID:	-
Buried Surface Area:	65.04 %
Polar Surface area:	102.93 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
20.6691	59.7929	78.8063

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
C12	CD1	ILE- 62	4.17	0	Hydrophobic	false
C33	CG2	VAL- 70	3.48	0	Hydrophobic	false
C2	CB	ALA- 83	3.8	0	Hydrophobic	false
O22	NZ	LYS- 85	2.96	157.72	H-Bond (Protein Donor)	false
C32	CG	LYS- 85	4.25	0	Hydrophobic	false
C33	CD	LYS- 85	4.3	0	Hydrophobic	false
DuAr	NZ	LYS- 85	3.93	147.6	Pi/Cation	false
C31	CG1	VAL- 87	3.88	0	Hydrophobic	false
C1	CG2	VAL- 110	4.14	0	Hydrophobic	false
C1	CD1	LEU- 132	3.77	0	Hydrophobic	false
N4	N	VAL- 135	3.23	167.99	H-Bond (Protein Donor)	false
N6	O	VAL- 135	2.71	146.37	H-Bond (Ligand Donor)	false
C9	CG2	THR- 138	4	0	Hydrophobic	false
C10	CD	ARG- 141	3.73	0	Hydrophobic	false
C2	CD1	LEU- 188	3.48	0	Hydrophobic	false