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:	Collagenase 3
ID:	MMP13_HUMAN
AC:	P45452
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.4.24

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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:	1.000
Number of residues:	23
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

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Cavity properties

Ligandability	Volume (Å3)
0.637	435.375

% Hydrophobic	% Polar
50.39	49.61
According to VolSite

HET Code:	WAY
Formula:	C21H21N3O5S
Molecular weight:	427.474 g/mol
DrugBank ID:	DB02071
Buried Surface Area:	42.25 %
Polar Surface area:	117.21 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

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Mass center Coordinates

X	Y	Z
3.3789	-4.5885	0.0102333

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