Receptor
PDB id Resolution Class Description Source Keywords
5G0R 1.25 Å EC: 2.8.4.1 METHYL-COENZYME M REDUCTASE I FROM METHANOTHERMOBACTER MARBU EXPOSED TO 3-NITROOXYPROPANOL METHANOTHERMOBACTER MARBURGENSIS TRANSFERASE METHYL-COENZYMEM METHYL-COENZYMEM REDUCTASE EX3-NITROOXYPROPANOL POSTTRANSLATIONAL MODIFICATION BINDINGCATALYSIS COENZYMES DISULFIDES HYDROGEN LIGANDS MESNAMETALLOPORPHYRINS METHANE METHANOBACTERIUM NICKEL OXIDAREDUCTION OXDOREDUCTASES PHOSPHOTHREONINE THIOGLYCINE 3NITROOXYPROPANOL INHIBITOR GREENHOUSE GAS
Ref.: MODE OF ACTION UNCOVERED FOR THE SPECIFIC REDUCTION METHANE EMISSIONS FROM RUMINANTS BY THE SMALL MOLEC 3-NITROOXYPROPANOL. PROC.NATL.ACAD.SCI.USA V. 113 6172 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:551;
D:557;
E:445;
B:444;
C:251;
A:563;
D:551;
A:562;
D:1500;
B:445;
E:444;
A:1500;
E:446;
E:1500;
A:1501;
C:250;
F:250;
A:553;
 Invalid;
Part of Protein;
Part of Protein;
Invalid;
Invalid;
Part of Protein;
Invalid;
Invalid;
Invalid;
Part of Protein;
Invalid;
Invalid;
Invalid;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
CL E:1444;
A:1551;
B:1444;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
35.453 Cl [Cl-]
F43 D:552;
A:554;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
906.58 C42 H51 N6 Ni O13 C[C@@...
TP7 A:557;
D:556;
 Valid;
Valid;
 none;
none;
 submit data
343.334 C11 H22 N O7 P S C[C@H...
NA D:558;
A:1502;
A:564;
 Part of Protein;
Invalid;
Part of Protein;
 none;
none;
none;
 submit data
22.99 Na [Na+]
K A:1550;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3POT 1.2 Å EC: 2.8.4.1 STRUCTURAL ANALYSIS OF A NI(III)-METHYL SPECIES IN METHYL-CO REDUCTASE FROM METHANOTHERMOBACTER MARBURGENSIS METHANOTHERMOBACTER MARBURGENSIS METAL-BINDING NICKEL METHYL-COENZYME M REDUCTASE METHANOGMETHYLATION TRANSFERASE
Ref.: STRUCTURAL ANALYSIS OF A NI-METHYL SPECIES IN METHYL-COENZYME M REDUCTASE FROM METHANOTHERMOBACTE MARBURGENSIS. J.AM.CHEM.SOC. V. 133 5626 2011
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3M1V - COM C2 H6 O3 S2 C(CS(=O)(=....
2 5G0R - TP7 C11 H22 N O7 P S C[C@H]([C@....
3 3M32 - COM C2 H6 O3 S2 C(CS(=O)(=....
4 3M30 - COM C2 H6 O3 S2 C(CS(=O)(=....
5 5A0Y - TP7 C11 H22 N O7 P S C[C@H]([C@....
6 3M2R - TP7 C11 H22 N O7 P S C[C@H]([C@....
7 5A8K - COM C2 H6 O3 S2 C(CS(=O)(=....
8 3POT - COM C2 H6 O3 S2 C(CS(=O)(=....
9 3M2V - COM C2 H6 O3 S2 C(CS(=O)(=....
10 3M2U - COM C2 H6 O3 S2 C(CS(=O)(=....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3M1V - COM C2 H6 O3 S2 C(CS(=O)(=....
2 5G0R - TP7 C11 H22 N O7 P S C[C@H]([C@....
3 3M32 - COM C2 H6 O3 S2 C(CS(=O)(=....
4 3M30 - COM C2 H6 O3 S2 C(CS(=O)(=....
5 5A0Y - TP7 C11 H22 N O7 P S C[C@H]([C@....
6 3M2R - TP7 C11 H22 N O7 P S C[C@H]([C@....
7 5A8K - COM C2 H6 O3 S2 C(CS(=O)(=....
8 3POT - COM C2 H6 O3 S2 C(CS(=O)(=....
9 3M2V - COM C2 H6 O3 S2 C(CS(=O)(=....
10 3M2U - COM C2 H6 O3 S2 C(CS(=O)(=....
11 5A8R - COM C2 H6 O3 S2 C(CS(=O)(=....
12 5A8W - COM C2 H6 O3 S2 C(CS(=O)(=....
13 5N1Q - TP7 C11 H22 N O7 P S C[C@H]([C@....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3M1V - COM C2 H6 O3 S2 C(CS(=O)(=....
2 5G0R - TP7 C11 H22 N O7 P S C[C@H]([C@....
3 3M32 - COM C2 H6 O3 S2 C(CS(=O)(=....
4 3M30 - COM C2 H6 O3 S2 C(CS(=O)(=....
5 5A0Y - TP7 C11 H22 N O7 P S C[C@H]([C@....
6 3M2R - TP7 C11 H22 N O7 P S C[C@H]([C@....
7 5A8K - COM C2 H6 O3 S2 C(CS(=O)(=....
8 3POT - COM C2 H6 O3 S2 C(CS(=O)(=....
9 3M2V - COM C2 H6 O3 S2 C(CS(=O)(=....
10 3M2U - COM C2 H6 O3 S2 C(CS(=O)(=....
11 5A8R - COM C2 H6 O3 S2 C(CS(=O)(=....
12 5A8W - COM C2 H6 O3 S2 C(CS(=O)(=....
13 3SQG - COM C2 H6 O3 S2 C(CS(=O)(=....
14 5N1Q - TP7 C11 H22 N O7 P S C[C@H]([C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TP7; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 TP7 1 1
2 XP9 0.979167 1
3 XP8 0.979167 1
4 TXZ 0.9375 0.979167
5 TPZ 0.857143 0.958333
Similar Ligands (3D)
Ligand no: 1; Ligand: TP7; 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 : 3POT; Ligand: COM; 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: 3pot.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3POT; Ligand: COM; 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: 3pot.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3POT; Ligand: TP7; 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: 3pot.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3POT; Ligand: TXZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3pot.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3POT; Ligand: TXZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3pot.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3POT; Ligand: TP7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3pot.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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