Receptor
PDB id Resolution Class Description Source Keywords
1QCJ 2.1 Å EC: 3.2.2.22 LOW TEMPERATURE COMPLEX OF POKEWEED ANTIVIRAL PROTEIN WITH PTEORIC ACID PHYTOLACCA AMERICANA POKEWEED ANTIVIRAL PROTEIN RIBOSOME INACTIVATING PROTEIN RNA SUBSTRATE ANALOGS PTEORIC ACID
Ref.: X-RAY CRYSTALLOGRAPHIC ANALYSIS OF THE STRUCTURAL BASIS FOR THE INTERACTIONS OF POKEWEED ANTIVIRAL PROTEIN WITH ITS ACTIVE SITE INHIBITOR AND RIBOSOMAL RNA SUBSTRATE ANALOGS. PROTEIN SCI. V. 8 1765 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
APT A:901;
B:902;
Valid;
Valid;
none;
none;
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313.291 C14 H13 N6 O3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QCI 2 Å EC: 3.2.2.22 LOW TEMPERATURE STRUCTURE OF POKEWEED ANTIVIRAL PROTEIN COMPLEXED WITH ADENINE PHYTOLACCA AMERICANA POKEWEED ANTIVIRAL PROTEIN RIBOSOME INACTIVATING PROTEIN RNA SUBSTRATE ANALOGS
Ref.: X-RAY CRYSTALLOGRAPHIC ANALYSIS OF THE STRUCTURAL BASIS FOR THE INTERACTIONS OF POKEWEED ANTIVIRAL PROTEIN WITH ITS ACTIVE SITE INHIBITOR AND RIBOSOMAL RNA SUBSTRATE ANALOGS. PROTEIN SCI. V. 8 1765 1999
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 14 families.
1 1D6A - GUN C5 H5 N5 O c1[nH]c2c(....
2 1QCJ - APT C14 H13 N6 O3 c1cc(ccc1C....
3 1QCI - ADE C5 H5 N5 c1[nH]c2c(....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 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 (60)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 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 = 0.7 mM ADE C5 H5 N5 c1[nH]c2c(....
15 1J1M - GLC GLC n/a n/a
16 4Q2V - 0XE C21 H18 O11 c1ccc(cc1)....
17 6URY ic50 = 400 uM R6T C14 H9 N O2 c1ccc2c(c1....
18 4HUP ic50 = 15 uM 19M C27 H26 N8 O6 c1ccc(cc1)....
19 1IFS - ADE C5 H5 N5 c1[nH]c2c(....
20 1IFU - FMC C10 H13 N5 O4 c1nc2c(c(n....
21 3HIO - C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
22 6URX ic50 = 181 uM JMG C11 H8 O2 S c1ccc(cc1)....
23 2PJO Kd = 900 mM NMU C2 H6 N2 O CNC(=O)N
24 2R3D Kd = 1.4 M ACM C2 H5 N O CC(=O)N
25 6URW ic50 = 32 uM R7T C12 H10 O2 S c1cc(sc1)C....
26 6LOZ - ADE C5 H5 N5 c1[nH]c2c(....
27 6LP0 - AMP C10 H14 N5 O7 P c1nc(c2c(n....
28 6LOY - D5M C10 H14 N5 O6 P c1nc(c2c(n....
29 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
30 6LOQ - CMP C10 H12 N5 O6 P c1nc(c2c(n....
31 6LOV - 4UO C10 H12 N4 O6 c1nc2c(n1[....
32 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
33 6LOR - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
34 3KU0 - ADE C5 H5 N5 c1[nH]c2c(....
35 2QET - ADE C5 H5 N5 c1[nH]c2c(....
36 1LPC - CMP C10 H12 N5 O6 P c1nc(c2c(n....
37 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
38 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
39 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
40 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
41 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
42 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
43 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
44 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
45 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
46 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
47 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
48 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
49 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
50 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
51 1J1S - FMP C10 H14 N5 O7 P c1nc2c(c(n....
52 1D6A - GUN C5 H5 N5 O c1[nH]c2c(....
53 1QCJ - APT C14 H13 N6 O3 c1cc(ccc1C....
54 1QCI - ADE C5 H5 N5 c1[nH]c2c(....
55 3LE7 - ADE C5 H5 N5 c1[nH]c2c(....
56 5Z3J - NCA C6 H6 N2 O c1cc(cnc1)....
57 5Z3I - ADE C5 H5 N5 c1[nH]c2c(....
58 3HIW Ki = 3.9 nM C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
59 3HIV Ki = 7.5 nM TXN C37 H52 N15 O20 P3 CO[C@@H]1[....
60 3HIT Ki = 6.4 nM DYN C30 H47 N10 O17 P3 CO[C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: APT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 APT 1 1
2 PT1 0.551282 0.962264
Similar Ligands (3D)
Ligand no: 1; Ligand: APT; Similar ligands found: 40
No: Ligand Similarity coefficient
1 YH5 0.9092
2 2ZT 0.9068
3 AUQ 0.8951
4 78H 0.8935
5 LJV 0.8919
6 4KN 0.8865
7 2RB 0.8845
8 FZ8 0.8819
9 JS7 0.8803
10 BAI 0.8773
11 KVH 0.8768
12 BUN 0.8767
13 21X 0.8765
14 9P1 0.8762
15 BAB 0.8756
16 BAO 0.8752
17 2BC 0.8750
18 INV 0.8748
19 WRB 0.8745
20 BAK 0.8737
21 4BB 0.8731
22 1BJ 0.8724
23 4KB 0.8722
24 9PC 0.8689
25 D44 0.8682
26 IOF 0.8672
27 WDU 0.8670
28 A6N 0.8643
29 PQD 0.8638
30 KVE 0.8637
31 GQG 0.8610
32 4BE 0.8609
33 UUL 0.8604
34 6NE 0.8599
35 2BE 0.8590
36 P7J 0.8587
37 873 0.8578
38 ZX8 0.8566
39 19J 0.8538
40 1IR 0.8528
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QCI; Ligand: ADE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1qci.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QCI; Ligand: ADE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1qci.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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