Receptor
PDB id Resolution Class Description Source Keywords
2O04 1.7 Å EC: 4.2.2.2 PECTATE LYASE BOUND TO HEXASACCHARIDE COMPOUND II BACILLUS SUBTILIS PECTATE LYASE HEXASACCHARIDE COMPOUND II CALCIUMS LYASE
Ref.: STRUCTURAL INSIGHTS INTO SUBSTRATE SPECIFICITY AND BETA-ELIMINATION MECHANISM OF PECTATE LYASE. BIOCHEMISTRY V. 49 539 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADA ADA B:1;
 Valid;
 none;
 submit data
368.247 n/a O=C([...
CA A:402;
A:403;
A:404;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AMV 1.57 Å EC: 4.2.2.2 STRUCTURAL INSIGHTS INTO THE LOSS OF CATALYTIC COMPETENCE IN LYASE AT LOW PH BACILLUS SUBTILIS LYASE PECTATE LYASE BACILLUS SUBTILLIS CATALYTIC ACTIVITY
Ref.: STRUCTURAL INSIGHTS INTO THE LOSS OF CATALYTIC COMP PECTATE LYASE ACTIVITY AT LOW PH. FEBS LETT. V. 589 3242 2015
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2O0V - ADA ADA ADA ADA ADA n/a n/a
2 2O1D - ADA ADA ADA n/a n/a
3 3KRG - ADA ADA ADA ADA ADA ADA n/a n/a
4 2NZM - ADA ADA ADA ADA ADA n/a n/a
5 2O04 - ADA ADA n/a n/a
6 2O17 - ADA ADA ADA ADA ADA n/a n/a
7 5AMV - ADA ADA ADA n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2O0V - ADA ADA ADA ADA ADA n/a n/a
2 2O1D - ADA ADA ADA n/a n/a
3 3KRG - ADA ADA ADA ADA ADA ADA n/a n/a
4 2NZM - ADA ADA ADA ADA ADA n/a n/a
5 2O04 - ADA ADA n/a n/a
6 2O17 - ADA ADA ADA ADA ADA n/a n/a
7 5AMV - ADA ADA ADA n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 2O0V - ADA ADA ADA ADA ADA n/a n/a
2 2O1D - ADA ADA ADA n/a n/a
3 3KRG - ADA ADA ADA ADA ADA ADA n/a n/a
4 2NZM - ADA ADA ADA ADA ADA n/a n/a
5 2O04 - ADA ADA n/a n/a
6 2O17 - ADA ADA ADA ADA ADA n/a n/a
7 5AMV - ADA ADA ADA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADA ADA; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 ADA ADA 1 1
2 ADA ADA ADA ADA ADA 0.918367 0.966667
3 ADA ADA ADA ADA ADA ADA 0.918367 0.966667
4 ADA ADA ADA ADA 0.918367 0.966667
5 ADA M8C M8C M8C M8C ADA 0.775862 0.878788
6 ADA M8C M8C M8C ADA ADA 0.75 0.878788
7 ADA ADA ADA ADA ADA M8C 0.683333 0.90625
8 ADA ADA ADA ADA M8C M8C 0.630769 0.878788
9 M8C ADA ADA ADA ADA M8C 0.6 0.878788
10 ADA AQA 0.59322 0.90625
11 GTR RAM GTR RAM GTR RAM 0.590909 0.90625
12 LGU MAV BEM 0.587302 0.878788
13 M8C ADA ADA ADA M8C M8C 0.58209 0.878788
14 ADA ADA ADA 0.5625 0.828571
15 MAV LGU MAV BEM 0.536232 0.90625
16 GCU MAV MAW 0.536232 0.90625
17 LGU MAW 0.492308 0.935484
18 NAG BDP 0.463768 0.617021
19 RAM ADA RAM 0.455882 0.870968
20 XYP GCU 0.4375 0.710526
21 GTR RAM AQA 0.410256 0.90625
22 GCU BGC 0.409091 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: ADA ADA; Similar ligands found: 9
No: Ligand Similarity coefficient
1 GTR ADA 0.9635
2 GLA GLA 0.9511
3 GAL GLA 0.9506
4 GTR AQA 0.9458
5 EGA GLA 0.8972
6 GLC GLC 0.8876
7 BQZ 0.8823
8 GLC FRU 0.8733
9 J72 0.8558
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AMV; Ligand: ADA ADA ADA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5amv.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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