scPDB - 4f0e entry

Protein Data Bank Entry:

PDB ID : 4f0e

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-05-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Poly [ADP-ribose] polymerase 15
ID:	PAR15_HUMAN
AC:	Q460N3
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.4.2.30

Chains:

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

Ligand binding site composition:

B-Factor:	35.600
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.981	465.750

% Hydrophobic	% Polar
48.55	51.45
According to VolSite

Ligand :

HET Code:	0RU
Formula:	C14H12N4OS
Molecular weight:	284.336 g/mol
DrugBank ID:	-
Buried Surface Area:	65.18 %
Polar Surface area:	92.54 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
12.6016	-0.54445	-33.7285

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
OAB	N	GLY- 538	2.71	137	H-Bond (Protein Donor)	false
NAM	O	GLY- 538	2.59	156.15	H-Bond (Ligand Donor)	false
CAC	CB	ASP- 540	3.81	0	Hydrophobic	false
CAA	CB	ASN- 560	3.35	0	Hydrophobic	false
CAA	CG	TYR- 569	3.83	0	Hydrophobic	false
CAO	CB	TYR- 569	3.52	0	Hydrophobic	false
CAA	CE1	TYR- 582	4.21	0	Hydrophobic	false
CAS	CB	TYR- 582	3.96	0	Hydrophobic	false
DuAr	DuAr	TYR- 582	3.69	0	Aromatic Face/Face	false
CAC	CB	LYS- 584	4.37	0	Hydrophobic	false
CAD	CD2	LEU- 637	4.17	0	Hydrophobic	false