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 14 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 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: 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 A 0.413793 0.871429
7 AMP 0.413793 0.871429
Similar Ligands (3D)
Ligand no: 1; Ligand: FMP; Similar ligands found: 146
No: Ligand Similarity coefficient
1 IMP 0.9826
2 5GP 0.9702
3 AMP MG 0.9691
4 LMS 0.9659
5 45A 0.9652
6 G 0.9644
7 ABM 0.9642
8 SRA 0.9636
9 DA 0.9577
10 8OP 0.9517
11 6MA 0.9516
12 DI 0.9500
13 AMZ 0.9498
14 D5M 0.9494
15 A3N 0.9493
16 3DH 0.9489
17 C2R 0.9462
18 IMU 0.9440
19 XMP 0.9440
20 71V 0.9439
21 AOC 0.9435
22 AS 0.9418
23 EO7 0.9417
24 ZAS 0.9417
25 C 0.9408
26 6MZ 0.9402
27 IRP 0.9400
28 N5O 0.9383
29 NIA 0.9380
30 6OG 0.9372
31 G7M 0.9360
32 BRU 0.9352
33 TMP 0.9350
34 UFP 0.9340
35 DG 0.9326
36 DGP 0.9325
37 CNU 0.9323
38 8GM 0.9317
39 NEC 0.9311
40 UP6 0.9303
41 MTA 0.9299
42 8BR 0.9296
43 5FU 0.9296
44 JLN 0.9296
45 U5P 0.9292
46 MTM 0.9289
47 FNU 0.9287
48 MTH 0.9287
49 BMQ 0.9263
50 TKW 0.9262
51 C5P 0.9260
52 QBT 0.9257
53 5CM 0.9257
54 6RE 0.9250
55 J7C 0.9250
56 7D5 0.9245
57 BMP 0.9241
58 UMP 0.9226
59 H2U 0.9220
60 NWQ 0.9219
61 5BU 0.9189
62 PRX 0.9185
63 RVP 0.9174
64 93A 0.9171
65 U 0.9165
66 NMN 0.9162
67 O8M 0.9156
68 5HM 0.9139
69 NYM 0.9136
70 8OG 0.9132
71 DUS 0.9132
72 DSH 0.9122
73 16B 0.9122
74 6CG 0.9119
75 5HU 0.9118
76 NUP 0.9118
77 NCN 0.9101
78 9L3 0.9100
79 S5P 0.9098
80 FDM 0.9097
81 MZP 0.9097
82 DU 0.9092
83 FAI 0.9087
84 5IU 0.9071
85 PSU 0.9065
86 U4S 0.9053
87 DCM 0.9050
88 MTE 0.9029
89 ICR 0.9027
90 CAR 0.9019
91 MCF 0.8993
92 FN5 0.8992
93 DC 0.8984
94 ADP 0.8980
95 GJV 0.8972
96 CA0 0.8969
97 KG4 0.8968
98 T3S 0.8956
99 Z8B 0.8952
100 N8M 0.8952
101 6CN 0.8950
102 U6M 0.8939
103 4X2 0.8924
104 U1S 0.8877
105 2DT 0.8869
106 D4M 0.8869
107 ADN 0.8863
108 U2S 0.8861
109 NWZ 0.8858
110 GDP 0.8855
111 A12 0.8855
112 ADX 0.8852
113 A3P 0.8830
114 NOS 0.8827
115 EP4 0.8826
116 CMP 0.8825
117 A4D 0.8822
118 3F5 0.8822
119 U3S 0.8803
120 AT4 0.8783
121 DDN 0.8779
122 ATM 0.8775
123 CH 0.8769
124 NWW 0.8769
125 DBM 0.8767
126 SP1 0.8746
127 AP2 0.8744
128 GAP 0.8736
129 M33 0.8735
130 AN2 0.8729
131 IDP 0.8724
132 AU1 0.8715
133 A2P 0.8702
134 O7E 0.8693
135 7DD 0.8693
136 3BH 0.8642
137 NYZ 0.8635
138 DAT 0.8623
139 K8W 0.8616
140 FGN 0.8611
141 IMO 0.8609
142 GNH 0.8605
143 AIR 0.8586
144 4EZ 0.8570
145 6SW 0.8533
146 EU2 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1J1R; Ligand: ADE; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1j1r.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z3I ADE 45.5939
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