scPDB - 4gv4 entry

Protein Data Bank Entry:

PDB ID : 4gv4

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2012-08-30

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 3
ID:	PARP3_HUMAN
AC:	Q9Y6F1
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:	11.339
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.366	1073.250

% Hydrophobic	% Polar
54.09	45.91
According to VolSite

Ligand :

HET Code:	MEJ
Formula:	C19H19N3O2
Molecular weight:	321.373 g/mol
DrugBank ID:	-
Buried Surface Area:	63.61 %
Polar Surface area:	70.56 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
20.0585	-4.43762	12.4912

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
CAA	CB	ASP- 284	3.84	0	Hydrophobic	false
CAJ	CD1	LEU- 287	4.11	0	Hydrophobic	false
CAA	CB	LEU- 287	4.41	0	Hydrophobic	false
CAD	CB	LEU- 287	3.96	0	Hydrophobic	false
CAI	CG2	VAL- 288	4.18	0	Hydrophobic	false
CAA	CG2	VAL- 288	4.26	0	Hydrophobic	false
OAC	N	GLY- 385	2.86	167.48	H-Bond (Protein Donor)	false
NAQ	O	GLY- 385	2.78	155.13	H-Bond (Ligand Donor)	false
CAI	CG1	VAL- 390	4.02	0	Hydrophobic	false
CAF	CG	MET- 402	4.14	0	Hydrophobic	false
CAK	CB	TYR- 414	3.38	0	Hydrophobic	false
CAL	CB	ALA- 416	4.21	0	Hydrophobic	false
CAH	CG	LYS- 421	4.17	0	Hydrophobic	false
OAC	OG	SER- 422	2.79	161.63	H-Bond (Protein Donor)	false
CAN	CB	TYR- 425	3.87	0	Hydrophobic	false
CAK	CZ	TYR- 425	3.48	0	Hydrophobic	false
CAG	CG	GLU- 514	4	0	Hydrophobic	false
OAB	O	HOH- 701	2.64	127.93	H-Bond (Protein Donor)	false