scPDB - 3qen entry

Protein Data Bank Entry:

PDB ID : 3qen

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2011-01-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Deoxycytidine kinase
ID:	DCK_HUMAN
AC:	P27707
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.1.74

Chains:

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

Ligand binding site composition:

B-Factor:	39.742
Number of residues:	29
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.837	1022.625

% Hydrophobic	% Polar
47.52	52.48
According to VolSite

Ligand :

HET Code:	5BT
Formula:	C9H12BrN3O4
Molecular weight:	306.113 g/mol
DrugBank ID:	-
Buried Surface Area:	70.08 %
Polar Surface area:	108.38 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-13.2979	27.7895	-22.4798

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
C3'	CD1	ILE- 30	4.02	0	Hydrophobic	false
BR5	CG	GLU- 53	4.09	0	Hydrophobic	false
BR5	CG2	VAL- 55	3.6	0	Hydrophobic	false
C5'	CG2	VAL- 55	3.86	0	Hydrophobic	false
O3'	OH	TYR- 86	3	128.66	H-Bond (Ligand Donor)	false
O2	NE2	GLN- 97	3.35	128.64	H-Bond (Protein Donor)	false
N3	NE2	GLN- 97	2.82	166.73	H-Bond (Protein Donor)	false
N4	OE1	GLN- 97	3.01	168.85	H-Bond (Ligand Donor)	false
BR5	CD	ARG- 128	4.5	0	Hydrophobic	false
N4	OD1	ASP- 133	3.02	154.97	H-Bond (Ligand Donor)	false
BR5	CE1	PHE- 137	4.24	0	Hydrophobic	false
C2'	CE2	PHE- 137	3.53	0	Hydrophobic	false