scPDB - 3mpt entry

Protein Data Bank Entry:

PDB ID : 3mpt

Resolution :1.890 Å

Experimental Method : X-ray

Deposition Date : 2010-04-27

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_HUMAN
AC:	Q16539
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	30.659
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.054	489.375

% Hydrophobic	% Polar
46.21	53.79
According to VolSite

Ligand :

HET Code:	1GK
Formula:	C18H16N2O3
Molecular weight:	308.331 g/mol
DrugBank ID:	-
Buried Surface Area:	63.57 %
Polar Surface area:	75.09 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
44.0683	32.111	31.5531

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
C6	CG1	VAL- 38	4.43	0	Hydrophobic	false
C6	CB	ALA- 51	4.11	0	Hydrophobic	false
C5	CB	LYS- 53	3.44	0	Hydrophobic	false
C3	CD1	LEU- 75	3.89	0	Hydrophobic	false
C1	CG2	ILE- 84	4.24	0	Hydrophobic	false
C4	CB	LEU- 104	3.82	0	Hydrophobic	false
C4	CG2	THR- 106	3.42	0	Hydrophobic	false
N12	O	HIS- 107	2.97	147.25	H-Bond (Ligand Donor)	false
O16	N	MET- 109	2.84	170.18	H-Bond (Protein Donor)	false
C1	CB	LEU- 167	4.39	0	Hydrophobic	false
O9	O	HOH- 395	2.77	179.98	H-Bond (Protein Donor)	false