scPDB - 4c59 entry

Protein Data Bank Entry:

PDB ID : 4c59

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2013-09-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cyclin-G-associated kinase
ID:	GAK_HUMAN
AC:	O14976
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	66.015
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.089	654.750

% Hydrophobic	% Polar
51.55	48.45
According to VolSite

Ligand :

HET Code:	FEF
Formula:	C20H19N3O4
Molecular weight:	365.383 g/mol
DrugBank ID:	DB07766
Buried Surface Area:	59.22 %
Polar Surface area:	103.18 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
26.6953	20.0469	-55.4354

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
CAE	CD1	LEU- 46	3.87	0	Hydrophobic	false
CAA	CB	LEU- 46	3.85	0	Hydrophobic	false
CAC	CB	ALA- 47	4.06	0	Hydrophobic	false
CAL	CB	ALA- 47	3.74	0	Hydrophobic	false
CAY	CG2	VAL- 54	4.31	0	Hydrophobic	false
CAL	CG2	VAL- 54	3.87	0	Hydrophobic	false
CAX	CG1	VAL- 54	3.98	0	Hydrophobic	false
CAS	CB	ALA- 67	4.11	0	Hydrophobic	false
CBA	CB	ALA- 67	4.41	0	Hydrophobic	false
CBA	CG2	VAL- 99	4.05	0	Hydrophobic	false
CBA	CB	THR- 123	4.28	0	Hydrophobic	false
NAU	OG1	THR- 123	3.32	122.36	H-Bond (Ligand Donor)	false
NAU	O	GLU- 124	3.08	142.64	H-Bond (Ligand Donor)	false
CAC	CG	GLN- 129	3.97	0	Hydrophobic	false
CAS	CD1	LEU- 180	3.66	0	Hydrophobic	false
CAD	CD2	LEU- 180	4.08	0	Hydrophobic	false
CAX	SG	CYS- 190	4.05	0	Hydrophobic	false
CAN	SG	CYS- 190	4.2	0	Hydrophobic	false
CAZ	CB	CYS- 190	3.92	0	Hydrophobic	false