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:	Integrin beta-1	Integrin beta-1-binding protein 1
ID:	ITB1_HUMAN	ITBP1_HUMAN
AC:	P05556	O14713
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
1	52 %
4	13 %
7	35 %

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Ligand binding site composition:

B-Factor:	72.057
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

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Cavity properties

Ligandability	Volume (Å3)
1.130	826.875

% Hydrophobic	% Polar
45.71	54.29
According to VolSite

HET Code:	SER_ALA_VAL_THR
Formula:	C15H29N4O6
Molecular weight:	361.414 g/mol
DrugBank ID:	-
Buried Surface Area:	41.16 %
Polar Surface area:	172.46 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	6
Rings:	0
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	10

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Mass center Coordinates

X	Y	Z
-32.6238	96.87	-41.3118

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