scPDB - 4kq2 entry

Protein Data Bank Entry:

PDB ID : 4kq2

Resolution :2.950 Å

Experimental Method : X-ray

Deposition Date : 2013-05-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glycogen [starch] synthase isoform 2
ID:	GYS2_YEAST
AC:	P27472
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	2.4.1.11

Chains:

Chain Name:	Percentage of Residues within binding site
C	100 %

Ligand binding site composition:

B-Factor:	99.999
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.506	1019.250

% Hydrophobic	% Polar
46.36	53.64
According to VolSite

Ligand :

HET Code:	1S3
Formula:	C6H10O8P
Molecular weight:	241.113 g/mol
DrugBank ID:	-
Buried Surface Area:	63.96 %
Polar Surface area:	138.32 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
71.7777	45.6217	66.6919

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
C6	CG2	VAL- 27	4.02	0	Hydrophobic	false
C6	CB	HIS- 193	4.45	0	Hydrophobic	false
O6	ND1	HIS- 193	2.81	124.55	H-Bond (Protein Donor)	false
O3P	NH2	ARG- 199	2.59	124.23	H-Bond (Protein Donor)	false
O2	NH2	ARG- 199	3.37	163.11	H-Bond (Protein Donor)	false
O1	NH1	ARG- 320	3.34	131.03	H-Bond (Protein Donor)	false
O3P	NH1	ARG- 320	2.65	138.39	H-Bond (Protein Donor)	false
O3P	NH2	ARG- 320	2.81	131.59	H-Bond (Protein Donor)	false
C3	CG	GLU- 509	4.34	0	Hydrophobic	false
C2	CG	PRO- 510	3.53	0	Hydrophobic	false
C3	CB	PRO- 510	4.08	0	Hydrophobic	false
C4	CB	TRP- 511	3.82	0	Hydrophobic	false
O3	N	TRP- 511	2.62	155.15	H-Bond (Protein Donor)	false
O4	N	GLY- 512	2.6	162.83	H-Bond (Protein Donor)	false