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Receptor
PDB id Resolution Class Description Source Keywords
3HIV 2.14 Å EC: 3.2.2.22 CRYSTAL STRUCTURE OF SAPORIN-L1 IN COMPLEX WITH THE TRINUCLE INHIBITOR, A TRANSITION STATE ANALOGUE SAPONARIA OFFICINALIS TRANSITION STATE RIBOSOME INACTIVATING PROTEINS RIPS HYDRPLANT DEFENSE PROTEIN SYNTHESIS INHIBITOR TOXIN HYDROLASHYDROLASE INHIBITOR COMPLEX
Ref.: TRANSITION STATE ANALOGUES IN STRUCTURES OF RICIN A SAPORIN RIBOSOME-INACTIVATING PROTEINS. PROC.NATL.ACAD.SCI.USA V. 106 20276 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TXN A:260;
B:260;
Valid;
Valid;
none;
none;
Ki = 7.5 nM
1119.82 C37 H52 N15 O20 P3 CO[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3HIW 1.8 Å EC: 3.2.2.22 CRYSTAL STRUCTURE OF SAPORIN-L1 IN COMPLEX WITH THE CYCLIC TETRANUCLEOTIDE INHIBITOR, A TRANSITION STATE ANALOGUE SAPONARIA OFFICINALIS TRANSITION STATE RIBOSOME INACTIVATING PROTEINS RIPS HYDRPLANT DEFENSE PROTEIN SYNTHESIS INHIBITOR TOXIN HYDROLASHYDROLASE INHIBITOR COMPLEX
Ref.: TRANSITION STATE ANALOGUES IN STRUCTURES OF RICIN A SAPORIN RIBOSOME-INACTIVATING PROTEINS. PROC.NATL.ACAD.SCI.USA V. 106 20276 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3HIW Ki = 3.9 nM C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
2 3HIV Ki = 7.5 nM TXN C37 H52 N15 O20 P3 CO[C@@H]1[....
3 3HIT Ki = 6.4 nM DYN C30 H47 N10 O17 P3 CO[C@@H]1[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3HIW Ki = 3.9 nM C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
2 3HIV Ki = 7.5 nM TXN C37 H52 N15 O20 P3 CO[C@@H]1[....
3 3HIT Ki = 6.4 nM DYN C30 H47 N10 O17 P3 CO[C@@H]1[....
50% Homology Family (51)
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 1QCJ - APT C14 H13 N6 O3 c1cc(ccc1C....
45 1QCI - ADE C5 H5 N5 c1[nH]c2c(....
46 3LE7 - ADE C5 H5 N5 c1[nH]c2c(....
47 5Z3J - NCA C6 H6 N2 O c1cc(cnc1)....
48 5Z3I - ADE C5 H5 N5 c1[nH]c2c(....
49 3HIW Ki = 3.9 nM C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
50 3HIV Ki = 7.5 nM TXN C37 H52 N15 O20 P3 CO[C@@H]1[....
51 3HIT Ki = 6.4 nM DYN C30 H47 N10 O17 P3 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TXN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 TXN 1 1
2 DYN 0.618785 0.977012
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3HIW; Ligand: C2X; Similar sites found with APoc: 39
This union binding pocket(no: 1) in the query (biounit: 3hiw.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4P7U 1PS None
2 3KPE TM3 None
3 4G86 BNT 1.5444
4 5W6Y TRP 1.9305
5 5T46 MGP 2.27273
6 2CW6 3HG 2.3166
7 1L8B MGP 2.63158
8 1EJ4 M7G 2.63158
9 3DRW AMP 2.7027
10 3HP8 SUC 2.72727
11 4CT7 TRP 3.0888
12 5ETR 5RW 3.10559
13 5ETR APC 3.10559
14 6HT0 GQ8 3.22581
15 1V2A GTS 3.33333
16 2J5V PCA 3.861
17 5URY PAM 4.10959
18 6C0B MLI 4.48718
19 5CQG 55C 4.6332
20 4PPU TYR 4.6332
21 5CSM TRP 4.6875
22 4DDY DN6 5.79151
23 4OWK NGA 5.7971
24 4UEC MGT 5.97826
25 4WBD CIT 6.17761
26 4NTO 1PW 6.28019
27 2QX0 APC 6.28931
28 5ABX MGP 6.31579
29 3ZOK GLY 6.56371
30 6FBZ MGP 7
31 1TMM APC 7.59494
32 4JZ8 CIT 7.72201
33 5N17 8FK 8.69565
34 1XPJ TLA 9.52381
35 5OF1 SAL 9.52381
36 5LXT 7AK 11.1969
37 5BXV MGP 11.3636
38 2HHP FLC 11.583
39 1EJH M7G 37.5
Pocket No.: 2; Query (leader) PDB : 3HIW; Ligand: C2X; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 3hiw.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5I8F ML1 None
2 3VET TOY 1.9305
3 3ZC7 ATP 4.7619
4 5JBX MLI 5.01931
5 3QDV A2G 8.39161
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