Receptor
PDB id Resolution Class Description Source Keywords
1MRH 2 Å EC: 3.2.2.22 STUDIES ON CRYSTAL STRUCTURES ACTIVE CENTER GEOMETRY AND DEPURINE MECHANISM OF TWO RIBOSOME-INACTIVATING PROTEINS MOMORDICA CHARANTIA RIBOSOME-INACTIVATING PROTEIN
Ref.: STUDIES ON CRYSTAL STRUCTURES, ACTIVE-CENTRE GEOMETRY AND DEPURINATING MECHANISM OF TWO RIBOSOME-INACTIVATING PROTEINS. BIOCHEM.J. V. 309 285 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMC A:300;
Valid;
none;
submit data
267.241 C10 H13 N5 O4 c1nc2...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MRH 2 Å EC: 3.2.2.22 STUDIES ON CRYSTAL STRUCTURES ACTIVE CENTER GEOMETRY AND DEPURINE MECHANISM OF TWO RIBOSOME-INACTIVATING PROTEINS MOMORDICA CHARANTIA RIBOSOME-INACTIVATING PROTEIN
Ref.: STUDIES ON CRYSTAL STRUCTURES, ACTIVE-CENTRE GEOMETRY AND DEPURINATING MECHANISM OF TWO RIBOSOME-INACTIVATING PROTEINS. BIOCHEM.J. V. 309 285 1995
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
2 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
3 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
4 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
5 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
6 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
7 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
8 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
9 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
2 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
3 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
4 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
5 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
6 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
7 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
8 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
9 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
10 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
11 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
12 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
13 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
14 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
15 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
16 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
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: FMC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FMC 1 1
2 FMP 0.731343 0.846154
3 FM1 0.597015 0.949153
4 FM2 0.573529 0.876923
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MRH; Ligand: FMC; Similar sites found: 57
This union binding pocket(no: 1) in the query (biounit: 1mrh.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ETR 5RW 0.006373 0.45031 None
2 5ETR APC 0.006373 0.45031 None
3 2QX0 APC 0.004805 0.42844 None
4 1ECM TSA 0.01142 0.40489 None
5 5MIL DUP 0.01988 0.40382 1.48515
6 5TWJ SAM 0.02856 0.40245 1.85185
7 5AA4 6X4 0.04385 0.40287 2.28137
8 5UNJ RJW 0.007853 0.42227 2.44898
9 1ZDU P3A 0.02738 0.40772 2.44898
10 1YP0 PEF 0.008024 0.43109 2.51046
11 3ZS7 ATP 0.01727 0.41382 2.6616
12 3ABA FLI 0.03889 0.4057 2.6616
13 1N46 PFA 0.03527 0.40189 2.71318
14 3BBD SAH 0.008468 0.42265 2.92683
15 1XSE NDP 0.02279 0.42744 3.04183
16 4CD6 IFM BMA 0.0122 0.4008 3.04183
17 3M6P BB2 0.02056 0.40115 3.10881
18 1O5O U5P 0.008548 0.41601 3.16742
19 3SJ7 NDP 0.02273 0.41591 3.1746
20 3LCV SAM 0.007809 0.43332 3.20285
21 1GHE ACO 0.02176 0.41013 3.38983
22 5IR4 ZPE 0.009207 0.45005 3.42205
23 4IDC NDP 0.01788 0.42619 3.42205
24 4IDC 1XX 0.01788 0.42619 3.42205
25 5X62 SAH 0.01634 0.40816 3.42205
26 4INB 1F6 0.0201 0.40714 3.42466
27 2OYS FMN 0.02634 0.40271 3.71901
28 2BVL UDP 0.03023 0.40264 3.80228
29 2BVL GLC 0.03023 0.40264 3.80228
30 1Q8A HCS 0.01362 0.40137 3.80228
31 1P9P SAH 0.02563 0.4049 3.83142
32 1EDO NAP 0.01802 0.42488 4.09836
33 3EBL GA4 0.02117 0.40764 4.18251
34 1FM9 9CR 0.0261 0.40129 4.20168
35 1BKC INN 0.01243 0.40791 4.29688
36 5CSD ACD 0.03724 0.41382 4.40252
37 1ATL 0QI 0.01485 0.41723 4.9505
38 3AIA SAM 0.003333 0.441 5.21327
39 1R27 MGD 0.0447 0.40756 5.32319
40 5OCA 9QZ 0.01338 0.41924 5.55556
41 5LWY OLA 0.01531 0.41146 5.60748
42 4RW3 PLM 0.01192 0.43286 6.08365
43 5IXK 6EW 0.04263 0.40354 6.14035
44 1FL2 FAD 0.04494 0.41019 6.84411
45 5X8G S0N 0.04877 0.41389 7.01031
46 5L7G 6QE 0.03074 0.40077 7.21311
47 1TMM APC 0.007644 0.44108 7.59494
48 1TMM HHR 0.007456 0.44029 7.59494
49 2FP2 TSA 0.01474 0.41229 7.83133
50 3RG9 WRA 0.03983 0.41221 7.91667
51 3RG9 NDP 0.03533 0.41221 7.91667
52 3AD8 NAD 0.04453 0.40569 8.36502
53 3QWI NAP 0.04213 0.40491 8.36502
54 1JQ9 PHE LEU SER TYR LYS 0.01655 0.42686 9.09091
55 1Q3A NGH 0.01717 0.40091 9.69697
56 2GJ3 FAD 0.01398 0.41347 10
57 2QJY SMA 0.02157 0.41319 12.2995
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