scPDB - 3zrl entry

Protein Data Bank Entry:

PDB ID : 3zrl

Resolution :2.480 Å

Experimental Method : X-ray

Deposition Date : 2011-06-17

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
B	100 %

Ligand binding site composition:

B-Factor:	43.666
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.861	529.875

% Hydrophobic	% Polar
44.59	55.41
According to VolSite

Ligand :

HET Code:	ZRL
Formula:	C12H7BrN2OS
Molecular weight:	307.166 g/mol
DrugBank ID:	-
Buried Surface Area:	58.47 %
Polar Surface area:	70.23 Å2

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

Mass center Coordinates

X	Y	Z
106.684	61.6256	45.4451

Binding mode :

What is Poseview ?

2D View
3D View

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
C17	CD1	ILE- 62	4.34	0	Hydrophobic	false
BR1	CZ	PHE- 67	3.9	0	Hydrophobic	false
S10	CG2	VAL- 70	3.98	0	Hydrophobic	false
BR1	CG2	VAL- 70	4.27	0	Hydrophobic	false
C13	CB	ALA- 83	3.88	0	Hydrophobic	false
O6	NZ	LYS- 85	3.12	144.67	H-Bond (Protein Donor)	false
C13	CD1	LEU- 132	4.27	0	Hydrophobic	false
N15	N	VAL- 135	2.99	157.25	H-Bond (Protein Donor)	false
C13	CD1	LEU- 188	3.57	0	Hydrophobic	false
N4	O	HOH- 2004	2.84	161.89	H-Bond (Ligand Donor)	false