scPDB - 4ptf entry

Protein Data Bank Entry:

PDB ID : 4ptf

Resolution :2.810 Å

Experimental Method : X-ray

Deposition Date : 2014-03-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	DNA polymerase epsilon catalytic subunit A
ID:	DPOE_YEAST
AC:	P21951
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	2.7.7.7

Chains:

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

Ligand binding site composition:

B-Factor:	32.793
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:
Metals:	CA CA

Cavity properties

Ligandability	Volume (Å3)
0.025	1032.750

% Hydrophobic	% Polar
28.10	71.90
According to VolSite

Ligand :

HET Code:	DCP
Formula:	C9H12N3O13P3
Molecular weight:	463.125 g/mol
DrugBank ID:	DB03258
Buried Surface Area:	57.05 %
Polar Surface area:	288.71 Å2

Number of
H-Bond Acceptors:	15
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
0.379821	-12.6638	33.7249

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
O1G	N	SER- 643	3.08	166.35	H-Bond (Protein Donor)	false
C5'	CB	MET- 644	4.41	0	Hydrophobic	false
O2B	N	MET- 644	2.99	165.23	H-Bond (Protein Donor)	false
C1'	CE2	TYR- 645	3.8	0	Hydrophobic	false
C2'	CD2	TYR- 645	3.23	0	Hydrophobic	false
C3'	CG	TYR- 645	4.11	0	Hydrophobic	false
C4'	CE1	TYR- 645	4.19	0	Hydrophobic	false
O3'	N	TYR- 645	3.04	175.6	H-Bond (Protein Donor)	false
O1G	NH1	ARG- 781	2.85	163.61	H-Bond (Protein Donor)	false
O1G	NH2	ARG- 781	3.3	136.21	H-Bond (Protein Donor)	false
O2G	NH2	ARG- 781	3.18	156.41	H-Bond (Protein Donor)	false
O1G	CZ	ARG- 781	3.51	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 824	3.12	136.03	H-Bond (Protein Donor)	false
O3B	NZ	LYS- 824	2.96	150	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 824	2.78	131.6	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 824	3.12	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 824	2.78	0	Ionic (Protein Cationic)	false
C2'	CB	ASN- 828	4.36	0	Hydrophobic	false
O1B	ND2	ASN- 828	3.26	151.94	H-Bond (Protein Donor)	false
C4'	CG2	THR- 876	4.03	0	Hydrophobic	false
O1A	CA	CA- 1202	2.18	0	Metal Acceptor	false
O2B	CA	CA- 1202	2.18	0	Metal Acceptor	false
O3G	CA	CA- 1202	2.08	0	Metal Acceptor	false
O1A	CA	CA- 1203	2.65	0	Metal Acceptor	false