Receptor
PDB id Resolution Class Description Source Keywords
3KRG 1.9 Å EC: 4.2.2.2 STRUCTURAL INSIGHTS INTO SUBSTRATE SPECIFICITY AND THE ANTI ELIMINATION MECHANISM OF PECTATE LYASE BACILLUS SUBTILIS MICHAELIS COMPLEX HEXASACCHARIDE PECTATE LYASE LYASE CALSECRETED
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 ADA ADA ADA ADA B:1;
 Valid;
 none;
 submit data
1068.71 n/a O=C([...
CO A:400;
 Part of Protein;
 none;
 submit data
58.933 Co [Co+2...
GOL A:407;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
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 ADA ADA ADA ADA; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 ADA ADA ADA ADA ADA ADA 1 1
2 ADA ADA ADA ADA ADA 1 1
3 ADA ADA ADA ADA 1 1
4 ADA ADA 0.918367 0.966667
5 ADA M8C M8C M8C ADA ADA 0.816667 0.909091
6 ADA M8C M8C M8C M8C ADA 0.783333 0.909091
7 ADA ADA ADA ADA ADA M8C 0.75 0.9375
8 ADA ADA ADA ADA M8C M8C 0.692308 0.909091
9 M8C ADA ADA ADA ADA M8C 0.661538 0.909091
10 GTR RAM GTR RAM GTR RAM 0.651515 0.9375
11 LGU MAV BEM 0.650794 0.909091
12 M8C ADA ADA ADA M8C M8C 0.641791 0.909091
13 ADA ADA ADA 0.625 0.857143
14 MAV LGU MAV BEM 0.594203 0.9375
15 GCU MAV MAW 0.594203 0.9375
16 ADA AQA 0.555556 0.878788
17 RAM ADA RAM 0.514706 0.84375
18 LGU MAW 0.463768 0.90625
19 NAG BDP 0.438356 0.604167
20 XYP GCU 0.411765 0.736842
Similar Ligands (3D)
Ligand no: 1; Ligand: ADA ADA ADA ADA ADA ADA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ADA ADA ADA ADA ADA SHB 0.8880
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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