scPDB - 2qrq entry

Protein Data Bank Entry:

PDB ID : 2qrq

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2007-07-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	5.100	5.100	5.100	0.000	5.100	1

List of CHEMBLId :

CHEMBL594971

Binding Site :

Uniprot Annotation

Name:	Glycogen phosphorylase, muscle form
ID:	PYGM_RABIT
AC:	P00489
Organism:	Oryctolagus cuniculus
Reign:	Eukaryota
TaxID:	9986
EC Number:	2.4.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	14.182
Number of residues:	37
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.421	536.625

% Hydrophobic	% Polar
30.19	69.81
According to VolSite

Ligand :

HET Code:	S13
Formula:	C15H21NO6
Molecular weight:	311.330 g/mol
DrugBank ID:	DB08503
Buried Surface Area:	61.84 %
Polar Surface area:	111.41 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	5
Rings:	3
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
33.757	22.9345	28.513

Binding mode :

What is Poseview ?

2D View
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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
C14	CB	LEU- 136	3.83	0	Hydrophobic	false
C6	CB	LEU- 136	4.49	0	Hydrophobic	false
C9	CD1	LEU- 136	3.85	0	Hydrophobic	false
C7	CB	LEU- 136	4.37	0	Hydrophobic	false
C6	CD2	LEU- 139	4.01	0	Hydrophobic	false
C14	CB	ASP- 283	3.54	0	Hydrophobic	false
O6	ND1	HIS- 377	2.58	144.34	H-Bond (Ligand Donor)	false
C7	CB	HIS- 377	3.64	0	Hydrophobic	false
O6	ND2	ASN- 484	2.9	163.5	H-Bond (Protein Donor)	false
O3	OE1	GLU- 672	2.75	166.95	H-Bond (Ligand Donor)	false
C2	CB	ALA- 673	4.41	0	Hydrophobic	false
C4	CB	SER- 674	4.3	0	Hydrophobic	false
O3	N	SER- 674	3.04	174.41	H-Bond (Protein Donor)	false
O4	N	GLY- 675	2.87	128.55	H-Bond (Protein Donor)	false
O3	N	GLY- 675	3.15	146.07	H-Bond (Protein Donor)	false
O4	O	HOH- 1042	2.73	172.66	H-Bond (Ligand Donor)	false
O2	O	HOH- 1169	2.78	164.52	H-Bond (Ligand Donor)	false