scPDB - 1xoi entry

Protein Data Bank Entry:

PDB ID : 1xoi

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2004-10-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glycogen phosphorylase, liver form
ID:	PYGL_HUMAN
AC:	P06737
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.4.1.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	45 %
B	55 %

Ligand binding site composition:

B-Factor:	19.887
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.768	1501.875

% Hydrophobic	% Polar
24.27	75.73
According to VolSite

Ligand :

HET Code:	288
Formula:	C18H25ClN3O3
Molecular weight:	366.862 g/mol
DrugBank ID:	DB03288
Buried Surface Area:	69.05 %
Polar Surface area:	89.79 Å2

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

Mass center Coordinates

X	Y	Z
1.73072	39.6481	70.1032

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
C8	CG	ARG- 60	3.45	0	Hydrophobic	false
C9	CD	ARG- 60	3.55	0	Hydrophobic	false
CL11	CB	LEU- 63	3.65	0	Hydrophobic	false
C4	CG2	VAL- 64	4.3	0	Hydrophobic	false
CL11	CG2	VAL- 64	3.66	0	Hydrophobic	false
CL11	CE3	TRP- 67	3.64	0	Hydrophobic	false
C9	CZ3	TRP- 67	3.42	0	Hydrophobic	false
N5	O	GLU- 190	2.7	167.14	H-Bond (Ligand Donor)	false
C1	CD	LYS- 191	4.16	0	Hydrophobic	false
C2	CB	LYS- 191	3.71	0	Hydrophobic	false
O17	NZ	LYS- 191	2.85	144.68	H-Bond (Protein Donor)	false
C22	CB	SER- 192	3.74	0	Hydrophobic	false
C9	CG	PRO- 229	3.86	0	Hydrophobic	false
CL11	CG	PRO- 229	4.46	0	Hydrophobic	false
N12	O	THR- 1038	2.96	141.51	H-Bond (Ligand Donor)	false
C4	CG2	VAL- 1040	3.61	0	Hydrophobic	false
C20	CD1	PHE- 1053	4.18	0	Hydrophobic	false
C23	CE1	PHE- 1053	3.92	0	Hydrophobic	false
O25	O	TYR- 1185	2.86	155.43	H-Bond (Ligand Donor)	false
C23	CB	PRO- 1188	3.69	0	Hydrophobic	false