Receptor
PDB id Resolution Class Description Source Keywords
3HVH 1.3 Å EC: 2.1.1.6 RAT CATECHOL O-METHYLTRANSFERASE IN COMPLEX WITH A CATECHOL- METHYLADENINE-CONTAINING BISUBSTRATE INHIBITOR RATTUS NORVEGICUS METHYLTRANSFERASE NEUROTRANSMITTER DEGRADATION ALTERNATIVEINITIATION CATECHOLAMINE METABOLISM CELL MEMBRANE MAGNESMEMBRANE METAL-BINDING PHOSPHOPROTEIN S-ADENOSYL-L-METHISIGNAL-ANCHOR TRANSFERASE TRANSMEMBRANE
Ref.: MOLECULAR RECOGNITION AT THE ACTIVE SITE OF CATECHOL-O-METHYLTRANSFERASE: ENERGETICALLY FAVORAB REPLACEMENT OF A WATER MOLECULE IMPORTED BY A BISUB INHIBITOR. ANGEW.CHEM.INT.ED.ENGL. V. 48 9092 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
542 A:1;
Valid;
none;
Ki = 3 nM
536.512 C26 H25 F N6 O6 CNc1c...
CL A:266;
A:267;
A:268;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
CXS A:2;
A:3;
Invalid;
Invalid;
none;
none;
submit data
221.317 C9 H19 N O3 S C1CCC...
MG A:265;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:269;
A:270;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HVJ 1.79 Å EC: 2.1.1.6 RAT CATECHOL O-METHYLTRANSFERASE IN COMPLEX WITH A CATECHOL- PROPYLADENINE-CONTAINING BISUBSTRATE INHIBITOR RATTUS NORVEGICUS METHYLTRANSFERASE NEUROTRANSMITTER DEGRADATION ALTERNATIVEINITIATION CATECHOLAMINE METABOLISM CELL MEMBRANE MAGNESMEMBRANE METAL-BINDING PHOSPHOPROTEIN S-ADENOSYL-L-METHISIGNAL-ANCHOR TRANSFERASE TRANSMEMBRANE
Ref.: MOLECULAR RECOGNITION AT THE ACTIVE SITE OF CATECHOL-O-METHYLTRANSFERASE: ENERGETICALLY FAVORAB REPLACEMENT OF A WATER MOLECULE IMPORTED BY A BISUB INHIBITOR. ANGEW.CHEM.INT.ED.ENGL. V. 48 9092 2009
Members (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3OZT ic50 = 336000 nM OZZ C19 H19 N3 O9 c1c(cc(c(c....
2 3U81 Ki = 36 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5K0F ic50 = 0.47 uM 6P1 C17 H19 N3 O S Cc1c(sc(n1....
4 3OZR ic50 = 31600 nM OZR C14 H16 N2 O8 c1c(cc(c(c....
5 5FHR - DNC C6 H4 N2 O6 c1c(cc(c(c....
6 3HVJ Ki = 2 nM 705 C28 H29 F N6 O6 CCCNc1c2c(....
7 6GY1 ic50 = 0.00000001 M FGQ C16 H12 F N O3 S Cc1ccc(cc1....
8 3R6T ic50 = 1368 nM LU1 C26 H24 F N5 O5 Cc1c2c(ncn....
9 2CL5 - SAM C15 H22 N6 O5 S C[S@@+](CC....
10 4P58 Ki = 63 uM 2F6 C8 H10 N4 Cc1c(cn(n1....
11 4PYQ ic50 = 4.4 uM 2X1 C15 H17 N5 O [H]/N=C(/c....
12 3OZS ic50 = 20900 nM OZS C18 H17 F3 N4 O8 c1c(cc(c(c....
13 4PYN ic50 ~ 30 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
14 3NWE ic50 = 25 nM 662 C29 H31 F N6 O5 CCCNc1c2c(....
15 4PYL - SFG C15 H23 N7 O5 c1nc(c2c(n....
16 4PYO ic50 ~ 30 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
17 3NW9 ic50 = 6 nM 637 C26 H24 F N5 O6 Cc1c2c(ncn....
18 3OE4 Ki = 34 nM 610 C19 H18 N6 O8 c1c(cc(c(c....
19 3NWB ic50 = 11 nM 659 C26 H24 F2 N6 O5 CNc1c2c(nc....
20 3HVH Ki = 3 nM 542 C26 H25 F N6 O6 CNc1c2c(nc....
21 1VID - SAM C15 H22 N6 O5 S C[S@@+](CC....
22 3OE5 ic50 = 596 nM 611 C19 H19 N3 O8 S c1cnccc1S[....
23 3HVI Ki = 5 nM 619 C27 H27 F N6 O6 CCNc1c2c(n....
24 2ZVJ - SAM C15 H22 N6 O5 S C[S@@+](CC....
25 3S68 - SAM C15 H22 N6 O5 S C[S@@+](CC....
26 5FHQ - DNC C6 H4 N2 O6 c1c(cc(c(c....
27 4P7K - SFG C15 H23 N7 O5 c1nc(c2c(n....
28 3HVK Ki = 3 nM 719 C27 H27 F N6 O7 c1cc(ccc1c....
29 1H1D Ki = 6 nM BIA C20 H20 F3 N3 O5 c1cc(cc(c1....
70% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3OZT ic50 = 336000 nM OZZ C19 H19 N3 O9 c1c(cc(c(c....
2 3U81 Ki = 36 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5K0F ic50 = 0.47 uM 6P1 C17 H19 N3 O S Cc1c(sc(n1....
4 3OZR ic50 = 31600 nM OZR C14 H16 N2 O8 c1c(cc(c(c....
5 5FHR - DNC C6 H4 N2 O6 c1c(cc(c(c....
6 3HVJ Ki = 2 nM 705 C28 H29 F N6 O6 CCCNc1c2c(....
7 6GY1 ic50 = 0.00000001 M FGQ C16 H12 F N O3 S Cc1ccc(cc1....
8 3R6T ic50 = 1368 nM LU1 C26 H24 F N5 O5 Cc1c2c(ncn....
9 2CL5 - SAM C15 H22 N6 O5 S C[S@@+](CC....
10 4P58 Ki = 63 uM 2F6 C8 H10 N4 Cc1c(cn(n1....
11 4PYQ ic50 = 4.4 uM 2X1 C15 H17 N5 O [H]/N=C(/c....
12 3OZS ic50 = 20900 nM OZS C18 H17 F3 N4 O8 c1c(cc(c(c....
13 4PYN ic50 ~ 30 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
14 3NWE ic50 = 25 nM 662 C29 H31 F N6 O5 CCCNc1c2c(....
15 4PYL - SFG C15 H23 N7 O5 c1nc(c2c(n....
16 4PYO ic50 ~ 30 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
17 3NW9 ic50 = 6 nM 637 C26 H24 F N5 O6 Cc1c2c(ncn....
18 3OE4 Ki = 34 nM 610 C19 H18 N6 O8 c1c(cc(c(c....
19 3NWB ic50 = 11 nM 659 C26 H24 F2 N6 O5 CNc1c2c(nc....
20 3HVH Ki = 3 nM 542 C26 H25 F N6 O6 CNc1c2c(nc....
21 1VID - SAM C15 H22 N6 O5 S C[S@@+](CC....
22 3OE5 ic50 = 596 nM 611 C19 H19 N3 O8 S c1cnccc1S[....
23 3HVI Ki = 5 nM 619 C27 H27 F N6 O6 CCNc1c2c(n....
24 2ZVJ - SAM C15 H22 N6 O5 S C[S@@+](CC....
25 3S68 - SAM C15 H22 N6 O5 S C[S@@+](CC....
26 5FHQ - DNC C6 H4 N2 O6 c1c(cc(c(c....
27 4P7K - SFG C15 H23 N7 O5 c1nc(c2c(n....
28 3HVK Ki = 3 nM 719 C27 H27 F N6 O7 c1cc(ccc1c....
29 1H1D Ki = 6 nM BIA C20 H20 F3 N3 O5 c1cc(cc(c1....
30 3BWY - SAM C15 H22 N6 O5 S C[S@@+](CC....
31 4XUE ic50 = 170 nM 43J C17 H14 N2 O2 CN1C(=NC=C....
32 4XUD ic50 = 200 nM 43H C17 H14 B N O4 B(C1=CN(C=....
33 3BWM - SAM C15 H22 N6 O5 S C[S@@+](CC....
34 4XUC ic50 = 47 nM 43G C17 H13 N O2 c1ccc(cc1)....
50% Homology Family (34)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3OZT ic50 = 336000 nM OZZ C19 H19 N3 O9 c1c(cc(c(c....
2 3U81 Ki = 36 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
3 5K0F ic50 = 0.47 uM 6P1 C17 H19 N3 O S Cc1c(sc(n1....
4 3OZR ic50 = 31600 nM OZR C14 H16 N2 O8 c1c(cc(c(c....
5 5FHR - DNC C6 H4 N2 O6 c1c(cc(c(c....
6 3HVJ Ki = 2 nM 705 C28 H29 F N6 O6 CCCNc1c2c(....
7 6GY1 ic50 = 0.00000001 M FGQ C16 H12 F N O3 S Cc1ccc(cc1....
8 3R6T ic50 = 1368 nM LU1 C26 H24 F N5 O5 Cc1c2c(ncn....
9 2CL5 - SAM C15 H22 N6 O5 S C[S@@+](CC....
10 4P58 Ki = 63 uM 2F6 C8 H10 N4 Cc1c(cn(n1....
11 4PYQ ic50 = 4.4 uM 2X1 C15 H17 N5 O [H]/N=C(/c....
12 3OZS ic50 = 20900 nM OZS C18 H17 F3 N4 O8 c1c(cc(c(c....
13 4PYN ic50 ~ 30 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
14 3NWE ic50 = 25 nM 662 C29 H31 F N6 O5 CCCNc1c2c(....
15 4PYL - SFG C15 H23 N7 O5 c1nc(c2c(n....
16 4PYO ic50 ~ 30 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
17 3NW9 ic50 = 6 nM 637 C26 H24 F N5 O6 Cc1c2c(ncn....
18 3OE4 Ki = 34 nM 610 C19 H18 N6 O8 c1c(cc(c(c....
19 3NWB ic50 = 11 nM 659 C26 H24 F2 N6 O5 CNc1c2c(nc....
20 3HVH Ki = 3 nM 542 C26 H25 F N6 O6 CNc1c2c(nc....
21 1VID - SAM C15 H22 N6 O5 S C[S@@+](CC....
22 3OE5 ic50 = 596 nM 611 C19 H19 N3 O8 S c1cnccc1S[....
23 3HVI Ki = 5 nM 619 C27 H27 F N6 O6 CCNc1c2c(n....
24 2ZVJ - SAM C15 H22 N6 O5 S C[S@@+](CC....
25 3S68 - SAM C15 H22 N6 O5 S C[S@@+](CC....
26 5FHQ - DNC C6 H4 N2 O6 c1c(cc(c(c....
27 4P7K - SFG C15 H23 N7 O5 c1nc(c2c(n....
28 3HVK Ki = 3 nM 719 C27 H27 F N6 O7 c1cc(ccc1c....
29 1H1D Ki = 6 nM BIA C20 H20 F3 N3 O5 c1cc(cc(c1....
30 3BWY - SAM C15 H22 N6 O5 S C[S@@+](CC....
31 4XUE ic50 = 170 nM 43J C17 H14 N2 O2 CN1C(=NC=C....
32 4XUD ic50 = 200 nM 43H C17 H14 B N O4 B(C1=CN(C=....
33 3BWM - SAM C15 H22 N6 O5 S C[S@@+](CC....
34 4XUC ic50 = 47 nM 43G C17 H13 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 542; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 542 1 1
2 619 0.867925 0.971014
3 705 0.844037 0.917808
4 659 0.833333 1
5 719 0.825688 0.90411
6 637 0.779817 0.970588
7 662 0.7 0.905405
8 LU1 0.555556 0.929577
9 610 0.460938 0.78481
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HVJ; Ligand: 705; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 3hvj.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 5KVA SAM 27.3381
2 5N5D SAM 29.646
3 2HNK SAH 33.8912
Pocket No.: 2; Query (leader) PDB : 3HVJ; Ligand: 705; 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: 3hvj.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
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