scPDB - 1qsy entry

Protein Data Bank Entry:

PDB ID : 1qsy

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 1999-06-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	DNA polymerase I, thermostable
ID:	DPO1_THEAQ
AC:	P19821
Organism:	Thermus aquaticus
Reign:	Bacteria
TaxID:	271
EC Number:	2.7.7.7

Chains:

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

Ligand binding site composition:

B-Factor:	18.848
Number of residues:	35
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	7
Water Molecules:	1
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.303	1005.750

% Hydrophobic	% Polar
39.93	60.07
According to VolSite

Ligand :

HET Code:	DDS
Formula:	C10H12N5O11P3
Molecular weight:	471.150 g/mol
DrugBank ID:	DB02189
Buried Surface Area:	52.14 %
Polar Surface area:	279.41 Å2

Number of
H-Bond Acceptors:	15
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-5.92741	24.8956	-5.63814

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
O2G	N	GLN- 613	3.39	162.96	H-Bond (Protein Donor)	false
O3B	N	GLN- 613	3.29	127.26	H-Bond (Protein Donor)	false
O2B	N	ILE- 614	3.03	139.75	H-Bond (Protein Donor)	false
C4'	CG2	ILE- 614	3.3	0	Hydrophobic	false
C2'	CG	GLU- 615	3.46	0	Hydrophobic	false
O1B	NE2	HIS- 639	3.15	150.32	H-Bond (Protein Donor)	false
O2G	CZ	ARG- 659	3.98	0	Ionic (Protein Cationic)	false
O2G	NH2	ARG- 659	3.32	160.44	H-Bond (Protein Donor)	false
O3G	NH1	ARG- 659	3.34	163.75	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 663	2.9	158.09	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 663	2.9	0	Ionic (Protein Cationic)	false
C1'	CE1	PHE- 667	4.35	0	Hydrophobic	false
C2'	CZ	PHE- 667	3.49	0	Hydrophobic	false
C3'	CE1	PHE- 667	3.57	0	Hydrophobic	false
C5'	CB	ASP- 785	4.03	0	Hydrophobic	false
O1G	MG	MG- 1001	2.1	0	Metal Acceptor	false
O2A	MG	MG- 1001	2.4	0	Metal Acceptor	false
O2B	MG	MG- 1001	2.3	0	Metal Acceptor	false
O2A	MG	MG- 1002	2.5	0	Metal Acceptor	false
N3	O	HOH- 3049	2.8	173.77	H-Bond (Protein Donor)	false