scPDB - 4epq entry

Protein Data Bank Entry:

PDB ID : 4epq

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-04-17

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) glycohydrolase
ID:	I6L8L8_TETTH
AC:	I6L8L8
Organism:	Tetrahymena thermophila
Reign:	Eukaryota
TaxID:	5911
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	46.123
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.165	698.625

% Hydrophobic	% Polar
56.52	43.48
According to VolSite

Ligand :

HET Code:	0RR
Formula:	C21H12Cl3N2O4S2
Molecular weight:	526.820 g/mol
DrugBank ID:	-
Buried Surface Area:	55.12 %
Polar Surface area:	138.14 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	4
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
1.98653	8.38466	2.18769

Binding mode :

What is Poseview ?

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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
CAJ	CD2	LEU- 226	4.43	0	Hydrophobic	false
CAL	CD2	LEU- 226	3.85	0	Hydrophobic	false
CAO	CD2	PHE- 238	4.2	0	Hydrophobic	false
CAO	CB	GLN- 254	4.22	0	Hydrophobic	false
CAN	CG	GLN- 254	4.41	0	Hydrophobic	false
CLF	CG	GLN- 254	3.69	0	Hydrophobic	false
CAT	CD1	ILE- 257	4.22	0	Hydrophobic	false
SAR	CZ	TYR- 296	4.29	0	Hydrophobic	false
CAM	CB	TYR- 296	4.16	0	Hydrophobic	false
CBC	CE1	TYR- 296	3.26	0	Hydrophobic	false
SAR	CD	LYS- 365	4.46	0	Hydrophobic	false
OAA	N	GLY- 367	3.5	135.82	H-Bond (Protein Donor)	false
SAR	CD1	PHE- 398	4.18	0	Hydrophobic	false
CLH	CG	PHE- 398	4.39	0	Hydrophobic	false
CAV	CB	PHE- 398	3.6	0	Hydrophobic	false
CAI	CG	GLN- 399	3.63	0	Hydrophobic	false
CLH	CB	GLN- 399	4.37	0	Hydrophobic	false
CAK	CG	GLN- 399	3.82	0	Hydrophobic	false
OAD	O	HOH- 645	2.63	155.58	H-Bond (Protein Donor)	false