Receptor
PDB id Resolution Class Description Source Keywords
1J1S 2 Å EC: 3.2.2.22 POKEWEED ANTIVIRAL PROTEIN FROM SEEDS (PAP-S1) COMPLEXED WIT PHYTOLACCA AMERICANA POKEWEED ANTIVIRAL PROTEIN N-GLYCOSIDASE RIBOSOME-INACTIVAPROTEIN HYDROLASE
Ref.: CRYSTAL STRUCTURE OF POKWEED ANTIVIRAL PROTEIN FROM (PAP-S1) AT 1.8 ANGSTROM RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMP A:701;
Valid;
none;
submit data
347.221 C10 H14 N5 O7 P c1nc2...
NAG A:601;
Part of Protein;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1J1R 1.9 Å EC: 3.2.2.22 STRUCTURE OF POKEWEED ANTIVIRAL PROTEIN FROM SEEDS (PAP-S1) WITH ADENINE PHYTOLACCA AMERICANA POKEWEED ANTIVIRAL PROTEIN N-GLYCOSIDASE RIBOSOME-INACTIVAPROTEIN HYDROLASE
Ref.: CRYSTAL STRUCTURE OF POKWEED ANTIVIRAL PROTEIN FROM (PAP-S1) AT 1.8 ANGSTROM RESOLUTION TO BE PUBLISHED
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1J1R - ADE C5 H5 N5 c1[nH]c2c(....
2 1J1S - FMP C10 H14 N5 O7 P c1nc2c(c(n....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2QES - ADE C5 H5 N5 c1[nH]c2c(....
2 2QET - ADE C5 H5 N5 c1[nH]c2c(....
3 1J1R - ADE C5 H5 N5 c1[nH]c2c(....
4 1J1S - FMP C10 H14 N5 O7 P c1nc2c(c(n....
5 1D6A - GUN C5 H5 N5 O c1[nH]c2c(....
6 1QCJ - APT C14 H13 N6 O3 c1cc(ccc1C....
7 1QCI - ADE C5 H5 N5 c1[nH]c2c(....
8 3LE7 - ADE C5 H5 N5 c1[nH]c2c(....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5DDZ - ASP ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
2 4MX5 ic50 = 28 uM 5MX C17 H17 N7 O4 c1ccc(cc1)....
3 4HV7 ic50 = 300 uM 19J C11 H11 N7 O5 c1c(nc2c(n....
4 3PX8 ic50 = 230 uM JP2 C7 H5 N5 O3 c1c(nc2c(n....
5 5GU4 Kd = 3.4 uM ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
6 1BR6 Ki = 0.6 mM PT1 C14 H12 N6 O3 c1cc(ccc1C....
7 4ESI ic50 = 70 uM 0RB C10 H9 N9 O2 c1c([nH]nn....
8 4HV3 ic50 = 115 uM 19L C21 H20 N8 O6 c1ccc2c(c1....
9 1BR5 Ki = 2 mM NEO C9 H11 N5 O4 c1c(nc2c(n....
10 3EJ5 ic50 = 0.27 mM EJ5 C14 H15 N3 O4 c1cc(ccc1C....
11 4MX1 ic50 = 209 uM 1MX C16 H16 N8 O3 c1ccc(cc1)....
12 3PX9 ic50 = 380 uM JP3 C12 H10 N6 O3 c1cc(oc1)C....
13 4HUO ic50 = 20 uM RS8 C18 H17 N7 O5 c1ccc(cc1)....
14 2P8N Kd = 700 uM ADE C5 H5 N5 c1[nH]c2c(....
15 1J1M - TRE C12 H22 O11 C([C@@H]1[....
16 4Q2V - 0XE C21 H18 O11 c1ccc(cc1)....
17 4HUP ic50 = 15 uM 19M C27 H26 N8 O6 c1ccc(cc1)....
18 1IFS - ADE C5 H5 N5 c1[nH]c2c(....
19 1IFU - FMC C10 H13 N5 O4 c1nc2c(c(n....
20 3HIO - C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
21 2PJO Kd = 900 mM NMU C2 H6 N2 O CNC(=O)N
22 2R3D Kd = 1.4 M ACM C2 H5 N O CC(=O)N
23 3KU0 - ADE C5 H5 N5 c1[nH]c2c(....
24 2QET - ADE C5 H5 N5 c1[nH]c2c(....
25 1LPC - CMP C10 H12 N5 O6 P c1nc(c2c(n....
26 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
27 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
28 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
29 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
32 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
33 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
34 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
35 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
36 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
37 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
38 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
39 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
40 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
41 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
42 1J1S - FMP C10 H14 N5 O7 P c1nc2c(c(n....
43 1D6A - GUN C5 H5 N5 O c1[nH]c2c(....
44 1QCI - ADE C5 H5 N5 c1[nH]c2c(....
45 3LE7 - ADE C5 H5 N5 c1[nH]c2c(....
46 3HIW Ki = 3.9 nM C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
47 3HIV Ki = 7.5 nM TXN C37 H52 N15 O20 P3 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMP; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 FMP 1 1
2 FMC 0.731343 0.846154
3 PFU 0.4875 0.760563
4 FM1 0.451219 0.80597
5 FM2 0.433735 0.777778
6 AMP 0.413793 0.871429
7 A 0.413793 0.871429
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1J1R; Ligand: ADE; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 1j1r.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BOS GLA GAL GLC 0.003965 0.41024 None
2 2BOS GLA GAL 0.004867 0.40313 None
3 1ECM TSA 0.005071 0.40223 None
4 3LCV SAM 0.009299 0.431 1.14943
5 4D79 ATP 0.01745 0.41042 1.53257
6 2C0U FAD NBT 0.02761 0.42122 1.91571
7 2RGO FAD 0.03641 0.41471 1.91571
8 5EKO N17 0.02953 0.4034 1.91571
9 5HR5 FLC 0.02636 0.41718 2.25989
10 3CTY FAD 0.02239 0.43439 2.29885
11 1YMT DR9 0.03501 0.40721 2.43902
12 5UNJ RJW 0.007904 0.42478 2.44898
13 1TMM HHR 0.002006 0.47313 2.53165
14 1TMM APC 0.002618 0.46767 2.53165
15 3S5W FAD 0.007965 0.44552 2.68199
16 3UST FAD 0.01014 0.42082 2.68199
17 5HCY 60D 0.03908 0.41596 2.68199
18 2BP1 FLC 0.01551 0.40266 2.68199
19 3GRU AMP 0.03429 0.40177 2.68199
20 1ATL 0QI 0.009318 0.42942 2.9703
21 1FND A2P 0.0394 0.41036 3.06513
22 5IXJ THR 0.04616 0.40121 3.06513
23 4MCC 21X 0.02854 0.40713 3.25203
24 3WYF GTP 0.03495 0.40344 3.36134
25 4USQ FAD 0.02411 0.42223 3.44828
26 5IH1 GDP 0.04226 0.42049 3.44828
27 5IH1 6BQ 0.04226 0.42049 3.44828
28 4X9M FAD 0.04513 0.41364 3.44828
29 1ELI PYC 0.0475 0.40866 3.44828
30 1V59 NAD 0.0189 0.40128 3.83142
31 1N4W FAD 0.02258 0.43292 4.21456
32 5APK 76E 0.03213 0.40765 4.21456
33 2FGE ALA ALA LEU THR ARG ALA 0.02146 0.40254 4.21456
34 2C77 GNP 0.02915 0.4011 4.21456
35 2QZ3 XYP XYP XYP 0.0296 0.40077 4.32432
36 2DKH 3HB 0.02446 0.42768 4.5977
37 2DKH FAD 0.01907 0.42768 4.5977
38 1RJD SAM 0.01244 0.42044 4.5977
39 3NTD FAD 0.0387 0.4157 4.5977
40 4CNG SAH 0.01831 0.41972 4.70588
41 3BQD DAY 0.03279 0.4004 4.70588
42 4ZOM 4Q3 0.03663 0.40428 4.88889
43 4MRP GSH 0.0164 0.40797 4.98084
44 4BMX ADE 0.0269 0.40076 5.17928
45 5FJN FAD 0.04378 0.41457 5.36398
46 5FJN BE2 0.04814 0.41457 5.36398
47 2BVL GLC 0.03283 0.40295 5.36398
48 2BVL UDP 0.03283 0.40295 5.36398
49 1QO0 BMD 0.009782 0.4042 5.61225
50 5MZI FYK 0.03471 0.43268 6.13027
51 5MZI FAD 0.03389 0.43268 6.13027
52 3M6P BB2 0.01488 0.41286 6.21762
53 1VLH PNS 0.009101 0.42503 6.35838
54 3WCA FPS 0.04275 0.40334 6.51341
55 2VOH CIT 0.01309 0.40083 7.00637
56 4RW3 PLM 0.01196 0.42359 7.27969
57 2QX0 APC 0.001658 0.45343 7.54717
58 1P9P SAH 0.008623 0.43152 7.66284
59 2GAG NAD 0.02175 0.42806 7.66284
60 2GAG FAD 0.03529 0.42198 7.66284
61 2GAG FOA 0.03529 0.42198 7.66284
62 3AD8 NAD 0.02655 0.42003 7.66284
63 3E8T UQ8 0.03511 0.4273 7.72727
64 1EWJ BLM 0.04403 0.40438 7.93651
65 4J36 FAD 0.02256 0.42356 8.04598
66 4J36 1HR 0.03329 0.42356 8.04598
67 5EOU ATP 0.02154 0.40884 8.42912
68 3B9Z CO2 0.01556 0.40446 8.42912
69 5TVI MYR 0.00001205 0.40575 8.69565
70 5CSD ACD 0.03286 0.41564 8.80503
71 4DD8 BAT 0.01284 0.40098 9.61539
72 4USR FAD 0.02346 0.42252 9.96169
73 5ITZ GDP 0.03003 0.40405 12.4031
74 2BGS NDP 0.0356 0.41025 12.6437
75 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.02036 0.431 13
76 2P1C GG3 0.04617 0.40209 14.1762
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