scPDB - 2gtn entry

Protein Data Bank Entry:

PDB ID : 2gtn

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2006-04-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mitogen-activated protein kinase 14
ID:	MK14_MOUSE
AC:	P47811
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	31.150
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.343	563.625

% Hydrophobic	% Polar
59.88	40.12
According to VolSite

Ligand :

HET Code:	LIE
Formula:	C20H16F3N5O
Molecular weight:	399.369 g/mol
DrugBank ID:	DB08097
Buried Surface Area:	77.89 %
Polar Surface area:	64.86 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-2.438	-1.08017	21.4609

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
C26	CG1	VAL- 30	3.81	0	Hydrophobic	false
C15	CG1	VAL- 30	4.16	0	Hydrophobic	false
C18	CG1	VAL- 30	3.65	0	Hydrophobic	false
C7	CG2	VAL- 38	4.08	0	Hydrophobic	false
C26	CG1	VAL- 38	3.82	0	Hydrophobic	false
F40	CG1	VAL- 38	3.74	0	Hydrophobic	false
F40	CB	ALA- 51	3.23	0	Hydrophobic	false
C39	CB	LYS- 53	3.55	0	Hydrophobic	false
C34	CD	LYS- 53	4.25	0	Hydrophobic	false
C38	CD1	LEU- 75	3.76	0	Hydrophobic	false
C38	CG2	ILE- 84	4.37	0	Hydrophobic	false
C35	CB	LEU- 104	3.82	0	Hydrophobic	false
N11	OG1	THR- 106	3.21	120.87	H-Bond (Protein Donor)	false
C35	CG2	THR- 106	3.35	0	Hydrophobic	false
F19	CD1	LEU- 108	3.47	0	Hydrophobic	false
N4	N	MET- 109	2.97	166.44	H-Bond (Protein Donor)	false
O9	N	GLY- 110	3.17	156.15	H-Bond (Protein Donor)	false
F20	CB	ASP- 112	3.85	0	Hydrophobic	false
F20	CB	ALA- 157	3.54	0	Hydrophobic	false
C37	CD2	LEU- 167	4.33	0	Hydrophobic	false
C25	CD1	LEU- 167	3.73	0	Hydrophobic	false
F20	CD1	LEU- 167	3.98	0	Hydrophobic	false
C26	CD2	LEU- 171	3.76	0	Hydrophobic	false
C25	CG	LEU- 171	4.19	0	Hydrophobic	false
C14	CD1	LEU- 171	3.69	0	Hydrophobic	false
N12	O	HOH- 355	2.88	133.71	H-Bond (Ligand Donor)	false