scPDB - 4jln entry

Protein Data Bank Entry:

PDB ID : 4jln

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2013-03-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	8.820	8.820	8.820	0.000	8.820	1

List of CHEMBLId :

CHEMBL2426558

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:	41.787
Number of residues:	40
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.645	931.500

% Hydrophobic	% Polar
47.10	52.90
According to VolSite

Ligand :

HET Code:	18V
Formula:	C20H24FN5O2S2
Molecular weight:	449.565 g/mol
DrugBank ID:	-
Buried Surface Area:	59.14 %
Polar Surface area:	162.71 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
-31.3753	11.7169	-3.58213

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
CAA	CD1	ILE- 30	4.27	0	Hydrophobic	false
NAD	OE1	GLU- 53	3.3	160.19	H-Bond (Ligand Donor)	false
NAD	OE2	GLU- 53	2.81	134	H-Bond (Ligand Donor)	false
C5	CG2	VAL- 55	3.77	0	Hydrophobic	false
CAM	CG1	VAL- 55	4.1	0	Hydrophobic	false
SAU	CD1	LEU- 82	4.18	0	Hydrophobic	false
CAM	CD1	LEU- 82	3.65	0	Hydrophobic	false
SAU	CG	MET- 85	4.12	0	Hydrophobic	false
CAI	CE	MET- 85	3.86	0	Hydrophobic	false
CAJ	CZ	TYR- 86	4.21	0	Hydrophobic	false
CAF	CD1	TYR- 86	3.34	0	Hydrophobic	false
CAK	CG	PRO- 89	4.4	0	Hydrophobic	false
CAL	CB	PRO- 89	3.99	0	Hydrophobic	false
CAB	CG	PRO- 89	3.83	0	Hydrophobic	false
CBA	CG	PRO- 89	4.07	0	Hydrophobic	false
CAM	CZ	PHE- 96	3.86	0	Hydrophobic	false
SAT	CE2	PHE- 96	3.72	0	Hydrophobic	false
N1	NE2	GLN- 97	2.88	165.21	H-Bond (Protein Donor)	false
NAC	OE1	GLN- 97	3.1	167.79	H-Bond (Ligand Donor)	false
NAC	OD1	ASP- 133	2.8	159.26	H-Bond (Ligand Donor)	false
DuAr	DuAr	PHE- 137	3.97	0	Aromatic Face/Face	false
SAT	CD2	PHE- 137	3.65	0	Hydrophobic	false
SAT	CD1	LEU- 141	4.33	0	Hydrophobic	false
CAL	CD2	LEU- 141	3.49	0	Hydrophobic	false
FAE	CB	SER- 144	3.9	0	Hydrophobic	false
CAL	CE1	TYR- 204	4.27	0	Hydrophobic	false
CAN	CE2	TYR- 204	4.36	0	Hydrophobic	false
NAQ	OH	TYR- 204	2.84	140.91	H-Bond (Protein Donor)	false