scPDB - 4cg8 entry

Protein Data Bank Entry:

PDB ID : 4cg8

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2013-11-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.960	6.960	6.960	0.000	6.960	1

List of CHEMBLId :

CHEMBL3112879

Binding Site :

Uniprot Annotation

Name:	Choline kinase alpha
ID:	CHKA_HUMAN
AC:	P35790
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.1.32

Chains:

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

Ligand binding site composition:

B-Factor:	18.291
Number of residues:	37
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.340	637.875

% Hydrophobic	% Polar
45.50	54.50
According to VolSite

Ligand :

HET Code:	G8S
Formula:	C37H41ClN4
Molecular weight:	577.201 g/mol
DrugBank ID:	-
Buried Surface Area:	57.71 %
Polar Surface area:	14.24 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	0
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
19.3905	-9.781	6.06029

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
CAC	CH2	TRP- 248	4.42	0	Hydrophobic	false
CL	CG2	THR- 252	3.54	0	Hydrophobic	false
CL	CD1	TYR- 256	3.46	0	Hydrophobic	false
CAC	CB	ASP- 306	4.2	0	Hydrophobic	false
CAS	CB	ASP- 306	4	0	Hydrophobic	false
CAC	CB	TYR- 333	3.94	0	Hydrophobic	false
CAS	CB	TYR- 333	4.44	0	Hydrophobic	false
DuAr	DuAr	TYR- 333	3.61	0	Aromatic Face/Face	false
CAA	CE1	TYR- 354	3.74	0	Hydrophobic	false
CAB	CZ	TYR- 354	3.69	0	Hydrophobic	false
CAK	CB	TYR- 354	4.05	0	Hydrophobic	false
CAQ	CB	TYR- 354	4.24	0	Hydrophobic	false
DuAr	DuAr	TYR- 354	3.58	0	Aromatic Face/Face	false
CL	CD1	LEU- 419	3.48	0	Hydrophobic	false
CAP	CD2	LEU- 419	3.86	0	Hydrophobic	false
CAF	CG	LEU- 419	3.47	0	Hydrophobic	false
CAB	CZ3	TRP- 420	3.32	0	Hydrophobic	false
CAC	CZ2	TRP- 420	3.73	0	Hydrophobic	false
CBL	CH2	TRP- 420	3.26	0	Hydrophobic	false
CAA	CZ3	TRP- 423	3.93	0	Hydrophobic	false
CBB	CH2	TRP- 423	4.07	0	Hydrophobic	false
CAF	CB	TRP- 423	3.34	0	Hydrophobic	false
CAY	CG2	ILE- 433	3.6	0	Hydrophobic	false
CAA	CE2	PHE- 435	4.06	0	Hydrophobic	false
CAY	CB	PHE- 435	4.36	0	Hydrophobic	false
CBB	CE1	TYR- 437	4.45	0	Hydrophobic	false
CAA	CE2	TYR- 440	3.64	0	Hydrophobic	false
CAB	CZ	TYR- 440	4.04	0	Hydrophobic	false