Receptor
PDB id Resolution Class Description Source Keywords
1PVN 2 Å EC: 1.1.1.205 THE CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN IMP DEHYDROGENA CATALYTIC DOMAIN AND A TRANSITION STATE ANALOGUE MZP TRITRICHOMONAS FOETUS TRANSITION STATE ANALOGUE IMP DEHYDROGENASE MIZORIBINE 5-prime -MONOPHOSPHATE DISTAL FLAP GENERAL BASE DRUG SELECTIVITYOXIDOREDUCTASE
Ref.: THE IMMUNOSUPPRESSIVE AGENT MIZORIBINE MONOPHOSPHAT TRANSITION STATE ANALOGUE COMPLEX WITH INOSINE MONO DEHYDROGENASE BIOCHEMISTRY V. 42 857 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:981;
A:987;
A:988;
B:982;
B:986;
C:984;
C:985;
D:983;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
39.098 K [K+]
MZP A:971;
B:972;
C:973;
D:974;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 0.15 nM
337.18 C9 H12 N3 O9 P c1[nH...
TRS A:993;
A:996;
B:991;
B:994;
C:992;
D:995;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PVN 2 Å EC: 1.1.1.205 THE CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN IMP DEHYDROGENA CATALYTIC DOMAIN AND A TRANSITION STATE ANALOGUE MZP TRITRICHOMONAS FOETUS TRANSITION STATE ANALOGUE IMP DEHYDROGENASE MIZORIBINE 5-prime -MONOPHOSPHATE DISTAL FLAP GENERAL BASE DRUG SELECTIVITYOXIDOREDUCTASE
Ref.: THE IMMUNOSUPPRESSIVE AGENT MIZORIBINE MONOPHOSPHAT TRANSITION STATE ANALOGUE COMPLEX WITH INOSINE MONO DEHYDROGENASE BIOCHEMISTRY V. 42 857 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 1LRT Ki = 2.3 uM TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1PVN Ki = 0.15 nM MZP C9 H12 N3 O9 P c1[nH+]c(c....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1LRT Ki = 2.3 uM TAD C20 H27 N7 O13 P2 S c1c(nc(s1)....
2 1PVN Ki = 0.15 nM MZP C9 H12 N3 O9 P c1[nH+]c(c....
50% Homology Family (24)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5MCP - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
2 6RPU - G5P C20 H29 N10 O23 P5 c1nc(c2c(n....
3 4Z87 Ki = 210 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
4 5TC3 - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
5 1PVN Ki = 0.15 nM MZP C9 H12 N3 O9 P c1[nH+]c(c....
6 6JIG - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
7 6LK4 Kd = 6.75 uM GTP C10 H16 N5 O14 P3 c1nc2c(n1[....
8 5AHN - IMP C10 H13 N4 O8 P c1nc2c(n1[....
9 1MEW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
10 1ME7 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
11 1MEH - MOA C17 H20 O6 Cc1c2c(c(c....
12 2C6Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
13 6D4S ic50 = 0.9 uM FWV C20 H18 Cl2 N4 O3 S c1cc2cnccc....
14 6D4U ic50 = 1.98 uM FWP C23 H25 N3 O5 S COc1ccc(c(....
15 5K4X ic50 = 0.38 uM 6Q9 C12 H13 N5 O2 S Cc1c(c(n[n....
16 6D4Q ic50 = 0.83 uM FWG C21 H27 N3 O3 S c1cc2cnccc....
17 6D4W - FWJ C21 H20 F N3 O3 S c1cc2cnccc....
18 4ZQP Ki = 1580 nM KP3 C28 H32 N8 O8 Cc1c2c(c(c....
19 4ZQM - XMP C10 H14 N4 O9 P c1[nH+]c2c....
20 5AHM - IMP C10 H13 N4 O8 P c1nc2c(n1[....
21 4Z0G Ki = 600 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
22 4XTI - IMP C10 H13 N4 O8 P c1nc2c(n1[....
23 4XTD - IMP C10 H13 N4 O8 P c1nc2c(n1[....
24 1ZFJ - IMP C10 H13 N4 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MZP; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MZP 1 1
2 AMP MG 0.461538 0.859155
3 AMZ 0.447368 0.9
4 NIA 0.417722 0.828947
5 FAI 0.414634 0.9
6 C2R 0.410256 0.887324
7 AIR 0.4 0.884058
Similar Ligands (3D)
Ligand no: 1; Ligand: MZP; Similar ligands found: 53
No: Ligand Similarity coefficient
1 RVP 0.9780
2 IMP 0.9773
3 AMP 0.9690
4 6MZ 0.9524
5 ABM 0.9438
6 XMP 0.9425
7 PFU 0.9403
8 U5P 0.9362
9 UP6 0.9347
10 ICR 0.9310
11 IMU 0.9300
12 SRA 0.9299
13 ZAS 0.9274
14 C5P 0.9257
15 NEC 0.9239
16 8OP 0.9223
17 LMS 0.9207
18 PSU 0.9194
19 5GP 0.9174
20 JLN 0.9117
21 IRP 0.9098
22 FMP 0.9097
23 NMN 0.9079
24 FDM 0.9059
25 DDN 0.9032
26 MTA 0.9030
27 DA 0.9027
28 D5M 0.9026
29 DUS 0.9007
30 AOC 0.8954
31 GAR 0.8953
32 G 0.8948
33 45A 0.8927
34 U4S 0.8896
35 UFP 0.8871
36 DOC 0.8864
37 6MA 0.8839
38 U2S 0.8828
39 U3S 0.8824
40 U1S 0.8821
41 NYM 0.8793
42 N5O 0.8789
43 9L3 0.8757
44 IRN 0.8753
45 MTE 0.8729
46 8BR 0.8725
47 ADP 0.8680
48 MCF 0.8661
49 K8W 0.8657
50 7D5 0.8618
51 A3P 0.8611
52 Z8B 0.8586
53 FGN 0.8580
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PVN; Ligand: MZP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1pvn.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 2BLE 5GP 44.1417
Pocket No.: 2; Query (leader) PDB : 1PVN; Ligand: MZP; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1pvn.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 2BLE 5GP 44.1417
Pocket No.: 3; Query (leader) PDB : 1PVN; Ligand: MZP; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 1pvn.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2BLE 5GP 44.1417
Pocket No.: 4; Query (leader) PDB : 1PVN; Ligand: MZP; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 1pvn.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
1 2BLE 5GP 44.1417
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