scPDB - 4nwi entry

Protein Data Bank Entry:

PDB ID : 4nwi

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2013-12-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	7-methylguanosine phosphate-specific 5'-nucleotidase
ID:	5NT3B_DROME
AC:	Q9W197
Organism:	Drosophila melanogaster
Reign:	Eukaryota
TaxID:	7227
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	26.868
Number of residues:	25
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
0.846	1258.875

% Hydrophobic	% Polar
41.82	58.18
According to VolSite

Ligand :

HET Code:	CTN
Formula:	C9H13N3O5
Molecular weight:	243.217 g/mol
DrugBank ID:	DB02097
Buried Surface Area:	62.33 %
Polar Surface area:	128.61 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-18.1248	-11.8764	-13.9128

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
C1'	CD2	PHE- 75	4.1	0	Hydrophobic	false
C5'	CD2	PHE- 75	4.31	0	Hydrophobic	false
O2'	NH1	ARG- 100	3.4	124.44	H-Bond (Protein Donor)	false
O2'	OE2	GLU- 103	2.57	153.5	H-Bond (Ligand Donor)	false
O3'	OE2	GLU- 103	3.42	151.93	H-Bond (Ligand Donor)	false
C2'	CH2	TRP- 120	3.47	0	Hydrophobic	false
C3'	CH2	TRP- 121	3.75	0	Hydrophobic	false
O3'	OG1	THR- 216	2.97	120.15	H-Bond (Protein Donor)	false