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 10 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 8 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 (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4Z87 Ki = 210 uM GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 1PVN Ki = 0.15 nM MZP C9 H12 N3 O9 P c1[nH+]c(c....
3 5J5R Ki = 0.1 uM 6G1 C20 H25 N3 O3 S c1cc2cnccc....
4 2BLE - 5GP C10 H14 N5 O8 P c1nc2c(n1[....
5 1MEW - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
6 1ME7 Ki = 65 nM RVP C8 H13 N4 O8 P c1nc(nn1[C....
7 1MEH - MOA C17 H20 O6 Cc1c2c(c(c....
8 2C6Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
9 4ZQN Ki = 17 nM 4QO C22 H26 Cl N3 O2 CC(=C)c1cc....
10 4ZQO Ki = 14 nM Q67 C21 H16 Cl2 N4 O2 C[C@@H](C(....
11 4ZQM - XMP C10 H14 N4 O9 P c1[nH+]c2c....
12 4IXH ic50 = 6.1 nM Q21 C25 H19 N3 O3 C[C@@H](C(....
13 4Z0G Ki = 600 uM 5GP C10 H14 N5 O8 P c1nc2c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MZP; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 MZP 1 1
2 AMP MG 0.455696 0.824324
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 Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PVN; Ligand: MZP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1pvn.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1PVN; Ligand: MZP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1pvn.bio1) has 37 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1PVN; Ligand: MZP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1pvn.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1PVN; Ligand: MZP; Similar sites found: 83
This union binding pocket(no: 4) in the query (biounit: 1pvn.bio1) has 40 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1WUW TSU 0.01099 0.43855 None
2 1S17 GNR 0.01405 0.41181 None
3 2CYC TYR 0.009386 0.44872 1.06667
4 1VFS DCS 0.02469 0.40028 1.32979
5 3FZG SAM 0.01745 0.41368 1.5
6 1RYD GLC 0.024 0.42825 1.59574
7 4I6H 1C8 0.02558 0.40247 1.62338
8 3W54 RNB 0.03404 0.40251 1.82371
9 2VD9 IN5 0.009896 0.42573 1.8617
10 2VD9 EPC 0.01172 0.41874 1.8617
11 4JZ8 CIT 0.04392 0.40679 1.89274
12 3G89 SAM 0.02059 0.41349 2.00803
13 4J0Q GDP 0.04645 0.40563 2.12766
14 4AU8 Z3R 0.04929 0.40073 2.36486
15 2QHV OC9 0.04287 0.40752 2.38095
16 4OJ8 AKG 0.01966 0.40207 2.38908
17 2UZ1 TPP 0.004943 0.41456 2.39362
18 1TV5 FMN 0.005885 0.40877 2.39362
19 5C5T AKG 0.04164 0.40821 2.63158
20 1T9D PYD 0.02239 0.41514 2.65957
21 4XH0 ADP 0.04659 0.41004 2.92553
22 2FJK 13P 0.006994 0.44522 2.95082
23 4LC1 GDP 0.01555 0.42712 2.96736
24 3BF1 PAU 0.01108 0.43076 3.21285
25 2YPI PGA 0.002346 0.46989 3.23887
26 2QV7 ADP 0.00739 0.43191 3.2641
27 4CCW VKC 0.03104 0.41878 3.34448
28 2CBZ ATP 0.03019 0.40985 3.37553
29 2OM2 GDP 0.01161 0.40966 3.69231
30 3GLC R5P 0.003102 0.45888 3.72881
31 1JI0 ATP 0.04328 0.4111 3.75
32 4RDH AMP 0.007212 0.43243 3.81944
33 2VZ6 FEF 0.03189 0.40724 3.83387
34 1GOJ ADP 0.03869 0.41702 3.94366
35 3EXS 5RP 0.001907 0.47456 4.0724
36 4RF7 ARG 0.03125 0.40954 4.25532
37 3B9Q MLI 0.01234 0.4397 4.30464
38 2DW7 SRT 0.04251 0.40415 4.52128
39 3DMH SAM 0.01701 0.40217 4.52128
40 4B4Q A2G GAL NAG FUC GAL GLC 0.04609 0.40958 4.63576
41 1Z44 FMN 0.02151 0.41253 4.73373
42 3VKC FPQ 0.01719 0.40195 4.8951
43 2CJU PHX 0.00473 0.45751 4.95868
44 4P6G 2FZ 0.04041 0.40531 5.30973
45 3H8G BES 0.0217 0.40904 5.31915
46 2Y88 2ER 0.0006747 0.40481 5.32787
47 4O48 ASP 0.03935 0.41334 5.42169
48 2GMP NAG MAN 0.04286 0.40753 5.55556
49 2PHW MAN MAN MAN BMA MAN MAN MAN 0.04662 0.40202 5.55556
50 3CV2 OXL 0.02914 0.41721 5.85106
51 4JE5 PMP 0.03513 0.40853 5.85106
52 5UDS ATP 0.02383 0.41741 5.94406
53 4NAE 1GP 0.003363 0.47027 6.22222
54 1DBT U5P 0.01169 0.41556 6.27615
55 1X8X TYR 0.04028 0.40539 6.38298
56 2GJN FMN 0.0007996 0.44764 6.40244
57 2GJN NIS 0.001206 0.43408 6.40244
58 2Y5S 78H 0.02868 0.40962 6.46258
59 1HE1 GDP 0.01758 0.40431 6.66667
60 3OQJ 3CX 0.01381 0.42981 7.18085
61 2F6U CIT 0.0006225 0.51195 7.26496
62 4BQS ADP 0.04061 0.4052 7.38636
63 3U6B GDP 0.03901 0.40975 7.71277
64 1U59 STU 0.0249 0.40303 7.97872
65 3DGY 2GP 0.01656 0.43552 8.24742
66 4NZ6 DGL 0.03859 0.41442 8.30671
67 2JCB ADP 0.03174 0.41085 8.5
68 2V68 CAP 0.01249 0.41115 8.57143
69 2V67 CAP 0.01129 0.4102 8.57143
70 4H6Q TFB 0.006175 0.40791 8.65385
71 1IR2 CAP 0.0111 0.41053 9.28571
72 3B0P FMN 0.0008035 0.47878 9.71429
73 4I9A NCN 0.002428 0.45135 10.4167
74 3BW2 FMN 0.001948 0.42023 10.6383
75 4DKX GDP 0.02061 0.42071 11.1111
76 2Z6I FMN 0.0007861 0.45844 11.4458
77 1UJP CIT 0.005721 0.43362 11.8081
78 5A5W GUO 0.0004077 0.42269 14.6245
79 4AG5 ADP 0.04217 0.41329 14.6277
80 1FQK GDP 0.001413 0.44721 14.966
81 1FQK ALF 0.01296 0.44067 14.966
82 3GAY P6T 0.02033 0.4014 17.3375
83 5KY5 GDP 0.006406 0.44288 20
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