scPDB - 3uf7 entry

Protein Data Bank Entry:

PDB ID : 3uf7

Resolution :1.200 Å

Experimental Method : X-ray

Deposition Date : 2011-10-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uracil-DNA glycosylase
ID:	UNG_ECOLI
AC:	P12295
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	3.2.2.27

Chains:

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

Ligand binding site composition:

B-Factor:	20.672
Number of residues:	22
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.622	297.000

% Hydrophobic	% Polar
56.82	43.18
According to VolSite

Ligand :

HET Code:	ASP_ILE_PRO_PHE
Formula:	C24H33N4O7
Molecular weight:	489.541 g/mol
DrugBank ID:	-
Buried Surface Area:	48.28 %
Polar Surface area:	186.4 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	3
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
-0.584629	-31.4123	14.0858

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
CB	CB	TRP- 7	3.81	0	Hydrophobic	false
O	ND1	HIS- 8	2.74	173.07	H-Bond (Protein Donor)	false
CB	CB	HIS- 8	4.32	0	Hydrophobic	false
CB	CB	LEU- 11	4.34	0	Hydrophobic	false
CD2	CB	LEU- 11	3.63	0	Hydrophobic	false
CD1	CD1	LEU- 11	3.93	0	Hydrophobic	false
CG2	CD	LYS- 15	4.01	0	Hydrophobic	false
CE2	CG	LYS- 15	3.51	0	Hydrophobic	false
O	NZ	LYS- 15	3.27	0	Ionic (Protein Cationic)	false
OXT	NZ	LYS- 15	2.54	0	Ionic (Protein Cationic)	false
OXT	NZ	LYS- 15	2.54	163.86	H-Bond (Protein Donor)	false
CD1	CE2	PHE- 20	4.3	0	Hydrophobic	false
CD1	CD1	LEU- 24	3.8	0	Hydrophobic	false
CG	CB	PHE- 45	3.93	0	Hydrophobic	false
CG2	CD2	PHE- 45	4.44	0	Hydrophobic	false
CG1	CE2	PHE- 45	3.79	0	Hydrophobic	false
CG	CB	PHE- 48	3.84	0	Hydrophobic	false
CE1	CB	PHE- 48	4.44	0	Hydrophobic	false
CB	CB	ARG- 49	4.4	0	Hydrophobic	false
O	O	HOH- 378	2.91	179.99	H-Bond (Protein Donor)	false