scPDB - 3gn7 entry

Protein Data Bank Entry:

PDB ID : 3gn7

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2009-03-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.300	8.300	8.300	0.000	8.300	1

List of CHEMBLId :

CHEMBL497608

Binding Site :

Uniprot Annotation

Name:	Poly [ADP-ribose] polymerase 1
ID:	PARP1_HUMAN
AC:	P09874
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:	34.361
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.845	1012.500

% Hydrophobic	% Polar
45.67	54.33
According to VolSite

Ligand :

HET Code:	3GN
Formula:	C13H17N4O
Molecular weight:	245.300 g/mol
DrugBank ID:	-
Buried Surface Area:	64.39 %
Polar Surface area:	88.38 Å2

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

Mass center Coordinates

X	Y	Z
25.8509	65.2463	8.58133

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
N11	O	GLY- 202	3.07	150.33	H-Bond (Ligand Donor)	false
O12	N	GLY- 202	2.88	167.96	H-Bond (Protein Donor)	false
C18	CD2	TYR- 228	4.05	0	Hydrophobic	false
C18	CG	TYR- 235	4.02	0	Hydrophobic	false
C3	CB	TYR- 235	3.42	0	Hydrophobic	false
C1	CB	ALA- 237	4.04	0	Hydrophobic	false
C1	CG	LYS- 242	3.9	0	Hydrophobic	false
O12	OG	SER- 243	2.89	153.81	H-Bond (Protein Donor)	false
C16	CE1	TYR- 246	3.43	0	Hydrophobic	false
C2	CG	GLU- 327	3.24	0	Hydrophobic	false