scPDB - 1uk1 entry

Protein Data Bank Entry:

PDB ID : 1uk1

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2003-08-14

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
B	100 %

Ligand binding site composition:

B-Factor:	12.540
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.797	1086.750

% Hydrophobic	% Polar
41.93	58.07
According to VolSite

Ligand :

HET Code:	FRQ
Formula:	C23H25FN3O2
Molecular weight:	394.462 g/mol
DrugBank ID:	DB07787
Buried Surface Area:	65.41 %
Polar Surface area:	53.85 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
30.0709	6.56814	76.4783

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
C40	CB	ASP- 766	4.32	0	Hydrophobic	false
C45	CD1	LEU- 769	3.99	0	Hydrophobic	false
N12	O	GLY- 863	2.9	128.41	H-Bond (Ligand Donor)	false
O14	N	GLY- 863	2.71	126.57	H-Bond (Protein Donor)	false
C46	CB	ALA- 880	3.99	0	Hydrophobic	false
C20	CD2	TYR- 889	4.39	0	Hydrophobic	false
C17	CG	TYR- 896	3.77	0	Hydrophobic	false
C20	CD1	TYR- 896	4.2	0	Hydrophobic	false
C3	CB	TYR- 896	3.71	0	Hydrophobic	false
F53	CB	ALA- 898	3.29	0	Hydrophobic	false
C6	CG	LYS- 903	4.33	0	Hydrophobic	false
DuAr	NZ	LYS- 903	3.9	66.16	Pi/Cation	false
F53	CB	SER- 904	3.46	0	Hydrophobic	false
C16	CE1	TYR- 907	3.38	0	Hydrophobic	false
F53	CE2	TYR- 907	4.41	0	Hydrophobic	false
C3	CE2	TYR- 907	3.37	0	Hydrophobic	false
C1	CG	GLU- 988	3.59	0	Hydrophobic	false