scPDB - 4acc entry

Protein Data Bank Entry:

PDB ID : 4acc

Resolution :2.210 Å

Experimental Method : X-ray

Deposition Date : 2011-12-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	7.700	7.700	7.700	0.000	7.700	1

List of CHEMBLId :

CHEMBL2177166

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:	40.576
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.057	567.000

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	7YG
Formula:	C20H24N7O3S
Molecular weight:	442.515 g/mol
DrugBank ID:	-
Buried Surface Area:	51.41 %
Polar Surface area:	152.77 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
18.2253	18.3377	10.0867

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
C5	CB	ILE- 62	4.47	0	Hydrophobic	false
C13	CD1	ILE- 62	3.84	0	Hydrophobic	false
C26	CG2	VAL- 70	4.18	0	Hydrophobic	false
N29	NZ	LYS- 85	2.84	142.58	H-Bond (Protein Donor)	false
N31	O	ASP- 133	2.97	169.88	H-Bond (Ligand Donor)	false
C11	CG2	THR- 138	4.12	0	Hydrophobic	false
C13	CD2	LEU- 188	4.18	0	Hydrophobic	false
C27	CB	ASP- 200	4.03	0	Hydrophobic	false