sc-PDB

List of CHEMBLId :

This value allows a number of roughly comparable measures of half-maximal response concentration/potency/affinity to be compared on a negative logarithmic scale (e.g., an IC50 measurement of 1nM would have a pChEMBL value of 9).

Uniprot Annotation

Name:	Dual specificity mitogen-activated protein kinase kinase 1
ID:	MP2K1_HUMAN
AC:	Q02750
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.12.2

---

Chains:

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

---

Ligand binding site composition:

B-Factor:	75.404
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	ATP
Metals:	MG

---

Cavity properties

Ligandability	Volume (Å3)
1.102	1015.875

% Hydrophobic	% Polar
46.18	53.82
According to VolSite

HET Code:	3V0
Formula:	C17H15FIN3O5
Molecular weight:	487.221 g/mol
DrugBank ID:	-
Buried Surface Area:	71.82 %
Polar Surface area:	116.85 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

---

Mass center Coordinates

X	Y	Z
32.5408	29.3258	-15.0044

• 2D View
• 3D View