scPDB - 2gtm entry

Protein Data Bank Entry:

PDB ID : 2gtm

Resolution :1.900 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:	36.727
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.745	543.375

% Hydrophobic	% Polar
59.63	40.37
According to VolSite

Ligand :

HET Code:	LID
Formula:	C19H15ClF2N6
Molecular weight:	400.812 g/mol
DrugBank ID:	DB08096
Buried Surface Area:	72.83 %
Polar Surface area:	67.66 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
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
2.65086	1.10882	21.3175

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
C20	CG1	VAL- 30	3.76	0	Hydrophobic	false
C19	CG1	VAL- 30	3.52	0	Hydrophobic	false
C10	CG2	VAL- 38	3.97	0	Hydrophobic	false
CL26	CG1	VAL- 38	4.07	0	Hydrophobic	false
CL26	CB	ALA- 51	3.71	0	Hydrophobic	false
C13	CD	LYS- 53	4.21	0	Hydrophobic	false
CL26	CB	LYS- 53	3.39	0	Hydrophobic	false
C25	CB	LYS- 53	3.78	0	Hydrophobic	false
C22	CD1	LEU- 75	3.29	0	Hydrophobic	false
C22	CG2	ILE- 84	4	0	Hydrophobic	false
C23	CD2	LEU- 86	4.29	0	Hydrophobic	false
C24	CB	LEU- 104	3.86	0	Hydrophobic	false
C24	CB	THR- 106	4.2	0	Hydrophobic	false
C25	CG2	THR- 106	4.12	0	Hydrophobic	false
F27	CD1	LEU- 108	3.75	0	Hydrophobic	false
N6	N	MET- 109	2.88	152.51	H-Bond (Protein Donor)	false
C17	CB	ASP- 112	4.13	0	Hydrophobic	false
F28	CB	ASP- 112	4.08	0	Hydrophobic	false
F28	CB	ALA- 157	3.98	0	Hydrophobic	false
F28	CD1	LEU- 167	4.14	0	Hydrophobic	false
C11	CD2	LEU- 167	4.15	0	Hydrophobic	false
C21	CD2	LEU- 167	4.01	0	Hydrophobic	false
C10	CD2	LEU- 171	3.86	0	Hydrophobic	false
C18	CD1	LEU- 171	3.87	0	Hydrophobic	false
N12	O	HOH- 405	2.87	138.77	H-Bond (Ligand Donor)	false