Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADA ADA ADA ADA ADA ADA C:1;
D:1;
 Valid;
Valid;
 none;
none;
 Ki = 16 mM
1068.71 n/a O=C([...
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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: 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 : 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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