scPDB - 4hhy entry

Protein Data Bank Entry:

PDB ID : 4hhy

Resolution :2.360 Å

Experimental Method : X-ray

Deposition Date : 2012-10-10

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 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
C	100 %

Ligand binding site composition:

B-Factor:	14.772
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.185	1262.250

% Hydrophobic	% Polar
48.13	51.87
According to VolSite

Ligand :

HET Code:	15R
Formula:	C33H30FN5O4
Molecular weight:	579.621 g/mol
DrugBank ID:	-
Buried Surface Area:	59.97 %
Polar Surface area:	111.18 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	7
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-35.8393	-50.5204	0.354116

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
CAK	CB	ASP- 105	4.01	0	Hydrophobic	false
CAF	CB	LEU- 108	3.39	0	Hydrophobic	false
CBL	CD1	LEU- 108	3.78	0	Hydrophobic	false
CAF	CG2	VAL- 112	3.67	0	Hydrophobic	false
OAA	N	GLY- 202	2.68	160.02	H-Bond (Protein Donor)	false
NAY	O	GLY- 202	2.88	135.04	H-Bond (Ligand Donor)	false
CBM	CD	ARG- 217	3.82	0	Hydrophobic	false
FAE	CB	ALA- 219	3.37	0	Hydrophobic	false
CAL	CB	ALA- 219	3.48	0	Hydrophobic	false
CAQ	CE2	TYR- 228	4.07	0	Hydrophobic	false
FAE	CZ	TYR- 228	4.35	0	Hydrophobic	false
CAJ	CB	TYR- 235	4.24	0	Hydrophobic	false
CAP	CD2	TYR- 235	3.66	0	Hydrophobic	false
CBJ	CB	TYR- 235	3.84	0	Hydrophobic	false
CAR	CD1	TYR- 235	3.65	0	Hydrophobic	false
CAJ	CB	ALA- 237	4.17	0	Hydrophobic	false
OAA	OG	SER- 243	2.84	155.06	H-Bond (Protein Donor)	false
CBG	CD2	TYR- 246	3.49	0	Hydrophobic	false
CAP	CZ	TYR- 246	3.85	0	Hydrophobic	false
CBF	CE2	TYR- 246	3.46	0	Hydrophobic	false