Receptor
PDB id Resolution Class Description Source Keywords
1ME8 1.9 Å EC: 1.1.1.205 INOSINE MONOPHOSPHATE DEHYDROGENASE (IMPDH) FROM TRITRICHOMO WITH RVP BOUND TRITRICHOMONAS FOETUS ALPHA BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TRITRICHOMONAS FOETUS INOSINE MONOPHOSPHATE DEHYDROGENASE IN COMPLEX WITH THE INH RIBAVIRIN MONOPHOSPHATE REVEALS A CATALYSIS-DEPENDE ION-BINDING SITE J.BIOL.CHEM. V. 277 50654 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:900;
Part of Protein;
none;
submit data
39.098 K [K+]
NA A:901;
Part of Protein;
none;
submit data
22.99 Na [Na+]
RVP A:602;
Valid;
none;
Ki = 65 nM
324.185 C8 H13 N4 O8 P c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ME8 1.9 Å EC: 1.1.1.205 INOSINE MONOPHOSPHATE DEHYDROGENASE (IMPDH) FROM TRITRICHOMO WITH RVP BOUND TRITRICHOMONAS FOETUS ALPHA BETA BARREL OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TRITRICHOMONAS FOETUS INOSINE MONOPHOSPHATE DEHYDROGENASE IN COMPLEX WITH THE INH RIBAVIRIN MONOPHOSPHATE REVEALS A CATALYSIS-DEPENDE ION-BINDING SITE J.BIOL.CHEM. V. 277 50654 2002
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1MEI - MOA C17 H20 O6 Cc1c2c(c(c....
2 1ME9 - IMP C10 H13 N4 O8 P c1nc2c(n1[....
3 1ME8 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
4 1MEW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1ME7 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
6 1MEH - MOA C17 H20 O6 Cc1c2c(c(c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1MEI - MOA C17 H20 O6 Cc1c2c(c(c....
2 1ME9 - IMP C10 H13 N4 O8 P c1nc2c(n1[....
3 1ME8 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
4 1MEW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 1ME7 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
6 1MEH - MOA C17 H20 O6 Cc1c2c(c(c....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1LRT Ki = 2.3 uM TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1MEI - MOA C17 H20 O6 Cc1c2c(c(c....
3 1ME9 - IMP C10 H13 N4 O8 P c1nc2c(n1[....
4 1ME8 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
5 2BZN - IMP C10 H13 N4 O8 P c1nc2c(n1[....
6 6D4V ic50 = 0.23 uM FWM C21 H27 N3 O3 S c1cc2cnccc....
7 5OU3 Ki = 0.61 uM AUN C22 H20 Br N5 O2 C[C@@H](C(....
8 6D4R ic50 = 1.1 uM FWY C20 H19 N4 O5 S c1cc(cc(c1....
9 6D4T ic50 = 0.12 uM FWS C22 H22 N4 O5 S C[C@H]1CN(....
10 5OU1 Ki = 0.86 uM AUQ C16 H16 I N O3 C[C@@H](C(....
11 5K4Z Kd = 0.7 uM 6Q8 C20 H18 F N5 O3 S Cc1c(c([nH....
12 5OU2 Ki = 609 uM 36Y C9 H7 Br N2 c1cc(ccc1c....
13 5J5R Ki = 130 nM 6G1 C20 H25 N3 O3 S c1cc2cnccc....
14 4ZQN Ki = 17 nM 4QO C22 H26 Cl N3 O2 CC(=C)c1cc....
15 4ZQO Ki = 14 nM Q67 C21 H16 Cl2 N4 O2 C[C@@H](C(....
16 4IXH ic50 = 6.1 nM Q21 C25 H19 N3 O3 C[C@@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RVP; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 RVP 1 1
2 RBV 0.672414 0.835821
3 AMZ 0.527778 0.9
4 C2R 0.506849 0.887324
5 LJN 0.506494 0.875
6 NIA 0.493333 0.828947
7 FAI 0.487179 0.9
8 IRN 0.485294 0.850746
9 AIR 0.478873 0.884058
10 AMP 0.467532 0.847222
11 A 0.467532 0.847222
12 JLN 0.45 0.873239
13 AAM 0.432099 0.847222
14 7RA 0.432099 0.835616
15 1RB 0.43038 0.814286
16 8BR 0.426829 0.792208
17 RBZ 0.425 0.780822
18 G 0.423529 0.84
19 5GP 0.423529 0.84
20 71V 0.421687 0.772152
21 7RP 0.419753 0.830986
22 IMP 0.416667 0.837838
23 IMO 0.414634 0.833333
24 RMB 0.414634 0.802817
25 P2P 0.414634 0.808219
26 GUO 0.413043 0.875
27 93A 0.411765 0.768293
28 GRF 0.409836 0.727273
29 6MZ 0.409639 0.810811
30 2SA 0.406593 0.815789
31 OK8 0.406593 0.863014
32 PMO 0.404762 0.780822
Similar Ligands (3D)
Ligand no: 1; Ligand: RVP; Similar ligands found: 30
No: Ligand Similarity coefficient
1 MZP 0.9780
2 AMP MG 0.9517
3 UP6 0.9389
4 ICR 0.9383
5 NMN 0.9374
6 U5P 0.9343
7 ABM 0.9230
8 XMP 0.9223
9 FMP 0.9174
10 IMU 0.9162
11 PFU 0.9144
12 8OP 0.9144
13 SRA 0.9118
14 DA 0.9108
15 A3N 0.9104
16 ZAS 0.9063
17 UFP 0.9062
18 GAR 0.9041
19 D5M 0.9024
20 IRP 0.9012
21 DGP 0.8918
22 9L3 0.8905
23 AOC 0.8878
24 MTA 0.8836
25 PSU 0.8834
26 6MA 0.8834
27 45A 0.8826
28 MTE 0.8811
29 DG 0.8642
30 G7M 0.8626
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ME8; Ligand: RVP; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 1me8.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2C6Q IMP 35.3276
2 2C6Q IMP 35.3276
3 2C6Q IMP 35.3276
4 2C6Q IMP 35.3276
5 2C6Q NDP 35.3276
Pocket No.: 2; Query (leader) PDB : 1ME8; Ligand: RVP; 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: 1me8.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ME8; Ligand: RVP; 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: 1me8.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ME8; Ligand: RVP; 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: 1me8.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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