scPDB - 4f1l entry

Protein Data Bank Entry:

PDB ID : 4f1l

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-05-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	5.120	5.120	5.120	0.000	5.120	1

List of CHEMBLId :

CHEMBL2179989

Binding Site :

Uniprot Annotation

Name:	Poly [ADP-ribose] polymerase 14
ID:	PAR14_HUMAN
AC:	Q460N5
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.4.2.30

Chains:

Chain Name:	Percentage of Residues within binding site
A	28 %
B	72 %

Ligand binding site composition:

B-Factor:	20.207
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.455	1981.125

% Hydrophobic	% Polar
39.35	60.65
According to VolSite

Ligand :

HET Code:	0RY
Formula:	C11H9N2O4
Molecular weight:	233.200 g/mol
DrugBank ID:	-
Buried Surface Area:	67.87 %
Polar Surface area:	112.32 Å2

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

Mass center Coordinates

X	Y	Z
4.95229	19.0795	1.62241

Binding mode :

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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
OAC	N	GLY- 1602	2.71	174.88	H-Bond (Protein Donor)	false
CAK	CB	TYR- 1633	3.7	0	Hydrophobic	false
CAJ	CB	ALA- 1635	3.66	0	Hydrophobic	false
CAH	CB	TYR- 1640	4.32	0	Hydrophobic	false
OAC	OG	SER- 1641	2.7	157.43	H-Bond (Protein Donor)	false
CAI	CB	LEU- 1701	4.18	0	Hydrophobic	false