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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: 22
This union binding pocket(no: 1) in the query (biounit: 3sqg.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 4N3A UDP 3.94265
2 5GLN XYS 3.94265
3 5GLN XYP XYP XYP 3.94265
4 2Y5D NAP 5.01792
5 6EYT UDP 5.19878
6 1YB5 NAP 5.69801
7 4B1V ATP 6.09319
8 4B1V LAB 6.09319
9 1W4R TTP 6.15385
10 5IUW IAC 6.23742
11 1P7L MET 6.52742
12 1P7L ANP 6.52742
13 3WDM ADN 8.81226
14 2YIC TPP 9.319
15 1O9J NAD 9.319
16 4X3R 686 10.7527
17 2DPM SAM 10.9155
18 5Y6Q MCN 12.3457
19 5XJ7 87O 13.4328
20 2YGM GLA NAG GAL FUC 14.9718
21 3V66 D3A 21.147
22 4GYW UDP 35.7143
Pocket No.: 2; Query (leader) PDB : 3SQG; Ligand: TP7; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 3sqg.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5DGR GCS 2.50896
2 5ZKC 3C0 3.58423
3 1GVE CIT 4.28135
4 1P4C FMN 4.73684
5 2CDC XYS 4.91803
6 2HZL PYR 5.47945
7 2D09 FLV 5.65111
8 4K7O EKZ 5.95238
9 2OZ5 7XY 6.75676
10 6CB2 OLC 7.52688
11 4GPS CIT 8.60215
12 1XHC FAD 8.60215
13 5N17 8FK 8.69565
14 1XE7 GUN 9.85222
15 4QS9 BGC 10.7527
16 4AF5 CIT 11.5789
17 1RV1 IMZ 11.7647
18 3TVQ DQH 23.6686
19 5ZCO CHD 34.0426
20 5Z84 CHD 34.0426
21 5W97 CHD 34.0426
22 1EJH M7G 37.5
Pocket No.: 3; Query (leader) PDB : 3SQG; Ligand: COM; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 3sqg.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 6FMQ ACE DYW GLU THR GLY GLU LEU 5.07246
2 5UCD NAP 6.34573
3 4PZ2 NAD 6.81004
4 5BX3 NOJ 7.15935
5 4ZDC CO8 9
6 3CIF NAD 9.1922
Pocket No.: 4; Query (leader) PDB : 3SQG; Ligand: TP7; Similar sites found with APoc: 13
This union binding pocket(no: 4) in the query (biounit: 3sqg.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2GCG DGY 3.58423
2 5DRB 5FJ 5.37634
3 3CQO FUC 5.80205
4 4EMI FAD 6.82927
5 1YOK P6L 7.8125
6 2C91 TLA 7.8853
7 5U98 1KX 8.08081
8 2RDT 2RD 9.81912
9 3EKK GS2 10.3943
10 4JYM KKN 13.7037
11 3R7F CP 14.8026
12 1JXM 5GP 15.4122
13 1TB3 FMN 17.2043
Pocket No.: 5; Query (leader) PDB : 3SQG; Ligand: COM; Similar sites found with APoc: 8
This union binding pocket(no: 5) in the query (biounit: 3sqg.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 5N5S NAP 3.22581
2 1L5J TRA 3.4642
3 5YWX GSH 7.07071
4 5YWX 93C 7.07071
5 5FBN 5WF 7.38007
6 3KFC 61X 7.50988
7 3CIF G3H 9.1922
8 5NWD 9C8 20.4082
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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