scPDB - 1efy entry

Protein Data Bank Entry:

PDB ID : 1efy

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2000-02-10

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_CHICK
AC:	P26446
Organism:	Gallus gallus
Reign:	Eukaryota
TaxID:	9031
EC Number:	2.4.2.30

Chains:

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

Ligand binding site composition:

B-Factor:	24.787
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.835	820.125

% Hydrophobic	% Polar
47.74	52.26
According to VolSite

Ligand :

HET Code:	BZC
Formula:	C15H13N3O2
Molecular weight:	267.283 g/mol
DrugBank ID:	DB04010
Buried Surface Area:	60.6 %
Polar Surface area:	81 Å2

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

Mass center Coordinates

X	Y	Z
39.4483	22.6724	20.5111

Binding mode :

What is Poseview ?

2D View
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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
C18	CG	GLN- 763	4	0	Hydrophobic	false
C15	CG	GLN- 763	3.96	0	Hydrophobic	false
N1	O	GLY- 863	3.15	158.1	H-Bond (Ligand Donor)	false
O1	N	GLY- 863	2.89	158.61	H-Bond (Protein Donor)	false
C5	CB	TYR- 896	3.35	0	Hydrophobic	false
C6	CB	ALA- 898	3.92	0	Hydrophobic	false
C6	CG	LYS- 903	4.32	0	Hydrophobic	false
O1	OG	SER- 904	3.31	146.94	H-Bond (Protein Donor)	false
C18	CD1	TYR- 907	4.19	0	Hydrophobic	false
C7	CG	GLU- 988	3.45	0	Hydrophobic	false