Receptor
PDB id Resolution Class Description Source Keywords
2NSP 1.7 Å EC: 3.1.1.11 CRYSTAL STRUCTURE OF PECTIN METHYLESTERASE D178A MUTANT IN C WITH HEXASACCHARIDE I ERWINIA CHRYSANTHEMI MICHAELIS COMPLEX HYDROLASE
Ref.: MOLECULAR BASIS OF THE ACTIVITY OF THE PHYTOPATHOGE METHYLESTERASE. EMBO J. V. 26 3879 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M8C ADA ADA ADA M8C M8C C:1;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
1113.82 n/a O=C(O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NTB 1.8 Å EC: 3.1.1.11 CRYSTAL STRUCTURE OF PECTIN METHYLESTERASE IN COMPLEX WITH HEXASACCHARIDE V ERWINIA CHRYSANTHEMI PRODUCT COMPLEX HYDROLASE
Ref.: MOLECULAR BASIS OF THE ACTIVITY OF THE PHYTOPATHOGE METHYLESTERASE. EMBO J. V. 26 3879 2007
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2NTQ - ADA ADA ADA ADA M8C M8C n/a n/a
2 2NTB Ki = 16 mM ADA ADA ADA ADA ADA ADA n/a n/a
3 2NST - ADA M8C M8C M8C ADA ADA n/a n/a
4 2NT9 - ADA M8C M8C M8C M8C ADA n/a n/a
5 2NTP - ADA ADA ADA ADA ADA SHB n/a n/a
6 2NSP - M8C ADA ADA ADA M8C M8C n/a n/a
7 2NT6 - M8C ADA ADA ADA ADA M8C 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 1 families.
1 2NTQ - ADA ADA ADA ADA M8C M8C n/a n/a
2 2NTB Ki = 16 mM ADA ADA ADA ADA ADA ADA n/a n/a
3 2NST - ADA M8C M8C M8C ADA ADA n/a n/a
4 2NT9 - ADA M8C M8C M8C M8C ADA n/a n/a
5 2NTP - ADA ADA ADA ADA ADA SHB n/a n/a
6 2NSP - M8C ADA ADA ADA M8C M8C n/a n/a
7 2NT6 - M8C ADA ADA ADA ADA M8C 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 1 families.
1 2NTQ - ADA ADA ADA ADA M8C M8C n/a n/a
2 2NTB Ki = 16 mM ADA ADA ADA ADA ADA ADA n/a n/a
3 2NST - ADA M8C M8C M8C ADA ADA n/a n/a
4 2NT9 - ADA M8C M8C M8C M8C ADA n/a n/a
5 2NTP - ADA ADA ADA ADA ADA SHB n/a n/a
6 2NSP - M8C ADA ADA ADA M8C M8C n/a n/a
7 2NT6 - M8C ADA ADA ADA ADA M8C n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: M8C ADA ADA ADA M8C M8C; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 M8C ADA ADA ADA M8C M8C 1 1
2 M8C ADA ADA ADA ADA M8C 0.967213 1
3 ADA ADA ADA ADA M8C M8C 0.936508 1
4 ADA ADA ADA ADA ADA M8C 0.857143 0.969697
5 ADA M8C M8C M8C ADA ADA 0.80597 1
6 ADA M8C M8C M8C M8C ADA 0.776119 1
7 ADA ADA ADA ADA ADA 0.641791 0.909091
8 ADA ADA ADA ADA ADA ADA 0.641791 0.909091
9 ADA ADA ADA ADA 0.641791 0.909091
10 ADA ADA 0.58209 0.878788
11 GTR RAM GTR RAM GTR RAM 0.531646 0.969697
12 LGU MAV BEM 0.506494 0.833333
13 GCU MAV MAW 0.46988 0.857143
14 MAV LGU MAV BEM 0.46988 0.857143
15 RAM ADA RAM 0.455696 0.878788
16 ADA ADA ADA 0.45 0.789474
17 ADA AQA 0.428571 0.805556
Similar Ligands (3D)
Ligand no: 1; Ligand: M8C ADA ADA ADA M8C M8C; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NTB; Ligand: ADA ADA ADA 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: 2ntb.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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