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 (2D)
Ligand no: 1; Ligand: MSM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MSM 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MSM; Similar ligands found: 26
No: Ligand Similarity coefficient
1 HP4 0.9935
2 BBX 0.9916
3 QPT 0.9907
4 SO2 0.9895
5 N2O 0.9707
6 DTZ 0.9570
7 BRJ 0.9497
8 EDO 0.9266
9 GLY 0.9230
10 NOE 0.9190
11 CB0 0.9142
12 OSM 0.9108
13 AF3 0.9085
14 KCS 0.9040
15 MCH 0.9005
16 ACM 0.8967
17 SEY 0.8947
18 DCE 0.8900
19 AXO 0.8883
20 VN4 0.8881
21 ACT 0.8846
22 78T 0.8830
23 BEF 0.8800
24 IPA 0.8790
25 2PO 0.8780
26 BMM 0.8769
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ZDQ; Ligand: MSM; 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: 1zdq.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1ZDQ; Ligand: MSM; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ZDQ; Ligand: MSM; Similar sites found with APoc: 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 Sequence Similarity
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