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 alpha-5
ID:	ITB1_HUMAN	ITA5_HUMAN
AC:	P05556	P08648
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

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Chains:

Chain Name:	Percentage of Residues within binding site
C	43 %
D	57 %

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Ligand binding site composition:

B-Factor:	56.659
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	3
Water Molecules:	0
Cofactors:
Metals:	CA MG

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Cavity properties

Ligandability	Volume (Å3)
0.280	337.500

% Hydrophobic	% Polar
34.00	66.00
According to VolSite

HET Code:	ARG_GLY_ASP_ASN
Formula:	C16H29N8O7
Molecular weight:	445.451 g/mol
DrugBank ID:	-
Buried Surface Area:	45.1 %
Polar Surface area:	281.23 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	8
Rings:	0
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	15

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Mass center Coordinates

X	Y	Z
-34.0327	-67.2745	-37.869

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