scPDB - 1je1 entry

Protein Data Bank Entry:

PDB ID : 1je1

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2001-06-15

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Purine nucleoside phosphorylase
ID:	PNPH_SULSO
AC:	P50389
Organism:	Sulfolobus solfataricus
Reign:	Archaea
TaxID:	273057
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	12 %
C	88 %

Ligand binding site composition:

B-Factor:	24.375
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.501	948.375

% Hydrophobic	% Polar
33.81	66.19
According to VolSite

Ligand :

HET Code:	GMP
Formula:	C10H13N5O5
Molecular weight:	283.241 g/mol
DrugBank ID:	DB02857
Buried Surface Area:	75.83 %
Polar Surface area:	155.22 Å2

Number of
H-Bond Acceptors:	8
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
93.4271	15.2315	181.435

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
O5'	NE2	HIS- 5	2.6	163.58	H-Bond (Ligand Donor)	false
C5'	CD1	ILE- 64	4.25	0	Hydrophobic	false
C4'	CG1	ILE- 64	4.29	0	Hydrophobic	false
C3'	CG2	ILE- 64	3.91	0	Hydrophobic	false
C5'	CD1	ILE- 71	4.33	0	Hydrophobic	false
C5'	CD1	PHE- 160	4.02	0	Hydrophobic	false
N1	OE1	GLU- 163	3.11	171.48	H-Bond (Ligand Donor)	false
N2	OE2	GLU- 163	2.66	167.43	H-Bond (Ligand Donor)	false
C2'	CB	GLU- 180	4.33	0	Hydrophobic	false
C5'	SD	MET- 181	4.03	0	Hydrophobic	false
C3'	SD	MET- 181	3.78	0	Hydrophobic	false
C2'	CG	MET- 181	3.8	0	Hydrophobic	false
O2'	N	MET- 181	3.12	143.4	H-Bond (Protein Donor)	false
O3'	OE2	GLU- 182	2.62	159.08	H-Bond (Ligand Donor)	false
O2'	OE1	GLU- 182	2.61	133.07	H-Bond (Ligand Donor)	false