Receptor
PDB id Resolution Class Description Source Keywords
1D6A 2.1 Å EC: 3.2.2.22 STRUCTURE OF POKEWEED ANTIVIRAL PROTEIN COMPLEXED WITH GUANINE PHYTOLACCA AMERICANA POKEWEED ANTIVIRAL PROTEIN RIBOSOME INACTIVATING PROTEIN HYDROLASE
Ref.: X-RAY CRYSTALLOGRAPHIC ANALYSIS OF THE STRUCTURAL BASIS FOR THE INTERACTION OF POKEWEED ANTIVIRAL PROTEIN WITH GUANINE RESIDUES OF RIBOSOMAL RNA. PROTEIN SCI. V. 8 2399 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GUN A:901;
B:902;
Valid;
Valid;
none;
none;
submit data
151.126 C5 H5 N5 O c1[nH...
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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 13 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 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: GUN; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 GUN 1 1
2 DX4 0.531915 0.729167
3 8IG 0.403846 0.877551
4 B55 0.403846 0.877551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QCI; Ligand: ADE; Similar sites found: 51
This union binding pocket(no: 1) in the query (biounit: 1qci.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GDN HBX 0.01661 0.43484 1.9084
2 3GDN FAD 0.01252 0.43484 1.9084
3 5JCA FAD 0.02627 0.41784 1.9084
4 1N4W FAD 0.01244 0.43587 2.29008
5 2GVC FAD 0.0139 0.42342 2.29008
6 4UP3 FAD 0.03347 0.41053 2.29008
7 4RW3 PLM 0.01719 0.40595 2.29008
8 4MRP GSH 0.0223 0.40287 2.29008
9 1RP0 AHZ 0.006049 0.44072 2.67176
10 5EB4 FAD 0.004205 0.45774 3.05344
11 2CDU FAD 0.02375 0.41459 3.05344
12 4YRY FAD 0.03324 0.41241 3.05344
13 4REP FAD 0.02096 0.42033 3.43511
14 1TMM APC 0.01449 0.41772 3.79747
15 1TMM HHR 0.01399 0.41719 3.79747
16 4OPC FDA 0.0285 0.44256 3.81679
17 5MBX SP5 0.01869 0.43423 3.81679
18 5MBX FAD 0.01869 0.43423 3.81679
19 5G3U FDA 0.02637 0.41416 3.81679
20 5J60 FAD 0.02971 0.41327 3.81679
21 5OCA 9QZ 0.02412 0.40943 4.14747
22 1E1M FAD 0.0439 0.41338 4.19847
23 2DKH FAD 0.03401 0.4034 4.58015
24 2DKH 3HB 0.0439 0.4034 4.58015
25 4CNK FAD 0.01571 0.42592 4.96183
26 3CGD FAD 0.04766 0.42319 5.34351
27 3CGD COA 0.04766 0.42319 5.34351
28 5T46 MGP 0.01588 0.40447 5.45455
29 2RGO FAD 0.02014 0.41931 5.72519
30 4YNU FAD 0.008554 0.44533 6.10687
31 4YNU LGC 0.019 0.43019 6.10687
32 1EJH M7G 0.01854 0.4007 6.31579
33 5BUK FAD 0.01225 0.43708 6.48855
34 1RSG FAD 0.02065 0.42337 6.87023
35 4J36 1HR 0.0293 0.41616 6.87023
36 4J36 FAD 0.01974 0.41561 6.87023
37 1JNR FAD 0.006209 0.47109 7.33333
38 2GAG NAD 0.0108 0.43339 7.63359
39 2GAG FOA 0.02839 0.41852 7.63359
40 2GAG FAD 0.02839 0.41852 7.63359
41 4USQ FAD 0.001938 0.46841 8.01527
42 5A5W GUO 0.03283 0.41008 8.3004
43 5EW0 3C7 0.01044 0.40932 8.54701
44 5LWY OLA 0.01419 0.40451 9.16031
45 5IH1 6BQ 0.03393 0.41591 9.54198
46 1ELI PYC 0.04068 0.40426 9.54198
47 2V3A FAD 0.04111 0.40401 9.92366
48 4USR FAD 0.002524 0.4613 10.687
49 5IR4 ZPE 0.04336 0.40542 11.4504
50 3AD8 NAD 0.01059 0.43061 18.7023
51 5J7X FAD 0.03074 0.41066 19.4656
Pocket No.: 2; Query (leader) PDB : 1QCI; Ligand: ADE; Similar sites found: 25
This union binding pocket(no: 2) in the query (biounit: 1qci.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5JCA NDP 0.04185 0.42634 1.9084
2 5FJN BE2 0.04791 0.41357 1.9084
3 5FJN FAD 0.04346 0.41357 1.9084
4 3NTD FAD 0.02168 0.42677 2.29008
5 5BW4 SAM 0.02359 0.40002 2.29008
6 2R4J 13P 0.04601 0.4189 3.05344
7 5M3E APR 0.02146 0.41467 3.63636
8 4CS4 AXZ 0.02885 0.42435 4.0146
9 4D7E FAD 0.04862 0.40458 4.19847
10 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.02107 0.42007 4.58015
11 2BVL UDP 0.03008 0.40275 4.96183
12 2BVL GLC 0.03008 0.40275 4.96183
13 5CSD ACD 0.03639 0.41438 5.03145
14 2QX0 APC 0.01016 0.41227 5.03145
15 3FS1 MYR 0.01789 0.40421 5.65217
16 3ICR FAD 0.01783 0.43045 5.72519
17 2BRY FAD 0.01449 0.43112 6.87023
18 4BV6 FAD 0.02402 0.42707 6.87023
19 4EN4 GT0 0.0252 0.42223 9.16031
20 4EN4 GT1 0.0252 0.42223 9.16031
21 5IH1 GDP 0.01389 0.44533 9.54198
22 5C9J STE 0.02056 0.40664 11.1111
23 3LCV SAM 0.02038 0.41161 11.4504
24 3AD8 PYC 0.04308 0.4279 18.7023
25 3AD8 FAD 0.04308 0.4279 18.7023
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