Receptor
PDB id Resolution Class Description Source Keywords
1ZDQ 1.8 Å EC: 1.7.2.1 CRYSTAL STRUCTURE OF MET150GLY AFNIR WITH METHYLSULFANYL METHANE BOUND ALCALIGENES FAECALIS METAL-BINDING NITRATE ASSIMILIATION OXIDOREDUCTASE
Ref.: A REARRANGING LIGAND ENABLES ALLOSTERIC CONTROL OF CATALYTIC ACTIVITY IN COPPER-CONTAINING NITRITE REDUCTASE. J.MOL.BIOL. V. 358 1081 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:1501;
A:1502;
B:1503;
B:1504;
C:1505;
C:1506;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
submit data
63.546 Cu [Cu+2...
MSM A:1507;
B:1508;
C:1509;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 21.4 mM
62.134 C2 H6 S CSC
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ZDQ 1.8 Å EC: 1.7.2.1 CRYSTAL STRUCTURE OF MET150GLY AFNIR WITH METHYLSULFANYL METHANE BOUND ALCALIGENES FAECALIS METAL-BINDING NITRATE ASSIMILIATION OXIDOREDUCTASE
Ref.: A REARRANGING LIGAND ENABLES ALLOSTERIC CONTROL OF CATALYTIC ACTIVITY IN COPPER-CONTAINING NITRITE REDUCTASE. J.MOL.BIOL. V. 358 1081 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZDQ Kd = 21.4 mM MSM C2 H6 S CSC
2 1ZDS Kd = 71.3 mM ACM C2 H5 N O CC(=O)N
3 2B08 - ACM C2 H5 N O CC(=O)N
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZDQ Kd = 21.4 mM MSM C2 H6 S CSC
2 1ZDS Kd = 71.3 mM ACM C2 H5 N O CC(=O)N
3 2B08 - ACM C2 H5 N O CC(=O)N
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1ZDQ Kd = 21.4 mM MSM C2 H6 S CSC
2 1ZDS Kd = 71.3 mM ACM C2 H5 N O CC(=O)N
3 2B08 - ACM C2 H5 N O CC(=O)N
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MSM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MSM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZDQ; Ligand: MSM; Similar sites found: 6
This union binding pocket(no: 1) in the query (biounit: 1zdq.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4P6X HCY 0.02606 0.40567 2.7451
2 1H9G COA MYR 0.02157 0.41577 3.57143
3 3ICR FAD 0.04052 0.40146 3.57143
4 2UW1 GVM 0.007025 0.41441 3.86905
5 3MTX PGT 0.04401 0.40581 3.97351
6 1QKQ MAN 0.00628 0.41844 15.493
Pocket No.: 2; Query (leader) PDB : 1ZDQ; Ligand: MSM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1zdq.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ZDQ; Ligand: MSM; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1zdq.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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