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

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Chains:

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

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Ligand binding site composition:

B-Factor:	62.603
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	2
Water Molecules:	0
Cofactors:	ATP
Metals:	MG

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Cavity properties

Ligandability	Volume (Å3)
0.803	1012.500

% Hydrophobic	% Polar
38.67	61.33
According to VolSite

HET Code:	1CX
Formula:	C15H12F3IN2O3
Molecular weight:	452.167 g/mol
DrugBank ID:	DB06892
Buried Surface Area:	71.63 %
Polar Surface area:	70.92 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

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Mass center Coordinates

X	Y	Z
40.1005	-13.8747	5.90383

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