Receptor
PDB id Resolution Class Description Source Keywords
3SQG 2.1 Å EC: 2.8.4.1 CRYSTAL STRUCTURE OF A METHYL-COENZYME M REDUCTASE PURIFIED SEA MATS UNCULTURED ARCHAEON ANAEROBIC METHANE OXIDATION TRANSFERASE
Ref.: STRUCTURE OF A METHYL-COENZYME M REDUCTASE FROM BLA MATS THAT OXIDIZE METHANE ANAEROBICALLY. NATURE V. 481 98 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:581;
D:580;
E:434;
F:281;
G:580;
H:434;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
238.278 C10 H22 O6 C(COC...
CA A:587;
G:583;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
CL A:586;
Invalid;
none;
submit data
35.453 Cl [Cl-]
COM A:1003;
D:1003;
G:1003;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
142.197 C2 H6 O3 S2 C(CS(...
GOL C:281;
E:435;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
M43 A:1001;
D:1001;
G:1001;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
952.672 C43 H53 N6 Ni O13 S C[C@@...
P6G B:434;
Invalid;
none;
submit data
282.331 C12 H26 O7 C(COC...
PGE A:582;
A:583;
D:581;
D:582;
G:581;
G:582;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
150.173 C6 H14 O4 C(COC...
SO4 A:584;
A:585;
B:435;
B:436;
C:282;
D:583;
D:584;
H:435;
I:281;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TP7 A:1002;
A:580;
G:1002;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
343.334 C11 H22 N O7 P S C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SQG 2.1 Å EC: 2.8.4.1 CRYSTAL STRUCTURE OF A METHYL-COENZYME M REDUCTASE PURIFIED SEA MATS UNCULTURED ARCHAEON ANAEROBIC METHANE OXIDATION TRANSFERASE
Ref.: STRUCTURE OF A METHYL-COENZYME M REDUCTASE FROM BLA MATS THAT OXIDIZE METHANE ANAEROBICALLY. NATURE V. 481 98 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3SQG - COM C2 H6 O3 S2 C(CS(=O)(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3SQG - COM C2 H6 O3 S2 C(CS(=O)(=....
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
Ligand no: 1; Ligand: COM; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 COM 1 1
2 9SB 0.473684 0.857143
3 TAU 0.473684 0.804878
4 X1S 0.454545 0.810811
5 A20 0.409091 0.780488
Ligand no: 2; Ligand: TP7; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 TP7 1 1
2 XP8 0.979167 1
3 XP9 0.979167 1
4 TXZ 0.9375 0.979167
5 TPZ 0.857143 0.958333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SQG; 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: 3sqg.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3SQG; 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: 2) in the query (biounit: 3sqg.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3SQG; 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: 3) in the query (biounit: 3sqg.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3SQG; 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: 4) in the query (biounit: 3sqg.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3SQG; 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: 5) in the query (biounit: 3sqg.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3SQG; 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: 6) in the query (biounit: 3sqg.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3SQG; 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: 7) in the query (biounit: 3sqg.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3SQG; 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: 8) in the query (biounit: 3sqg.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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