Receptor
PDB id Resolution Class Description Source Keywords
2NTP 1.7 Å EC: 3.1.1.11 CRYSTAL STRUCTURE OF PECTIN METHYLESTERASE IN COMPLEX WITH HEXASACCHARIDE VI ERWINIA CHRYSANTHEMI PME HEXASACCHARIDE 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 M8C C:1;
 Valid;
 none;
 submit data
1083.75 n/a O=C(O...
ADA ADA ADA ADA ADA SHB D:1;
 Valid;
 none;
 submit data
n/a n/a
View in 3D viewer
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 M8C; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 ADA ADA ADA ADA ADA M8C 1 1
2 ADA ADA ADA ADA M8C M8C 0.918033 0.969697
3 M8C ADA ADA ADA ADA M8C 0.885246 0.969697
4 M8C ADA ADA ADA M8C M8C 0.857143 0.969697
5 ADA M8C M8C M8C ADA ADA 0.784615 0.969697
6 ADA M8C M8C M8C M8C ADA 0.753846 0.969697
7 ADA ADA ADA ADA ADA ADA 0.75 0.9375
8 ADA ADA ADA ADA 0.75 0.9375
9 ADA ADA ADA ADA ADA 0.75 0.9375
10 ADA ADA 0.683333 0.90625
11 GTR RAM GTR RAM GTR RAM 0.611111 0.939394
12 LGU MAV BEM 0.585714 0.857143
13 GCU MAV MAW 0.539474 0.882353
14 MAV LGU MAV BEM 0.539474 0.882353
15 ADA AQA 0.5 0.828571
16 RAM ADA RAM 0.486486 0.848485
17 ADA ADA ADA 0.48 0.810811
18 LGU MAW 0.421053 0.852941
Ligand no: 2; Ligand: ADA ADA ADA ADA ADA SHB; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: ADA ADA ADA ADA ADA M8C; Similar ligands found: 1
No: Ligand Similarity coefficient
1 ADA ADA ADA ADA ADA SHB 0.8800
Ligand no: 2; Ligand: ADA ADA ADA ADA ADA SHB; Similar ligands found: 3
No: Ligand Similarity coefficient
1 ADA ADA ADA ADA ADA SHB 1.0000
2 ADA ADA ADA ADA ADA ADA 0.8880
3 ADA ADA ADA ADA ADA M8C 0.8800
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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