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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADE A:902;
B:901;
Valid;
Valid;
none;
none;
submit data
135.127 C5 H5 N5 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 (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: ADE; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ADE 1 1
2 PM6 0.5 0.742857
3 ES4 0.463415 0.685714
4 6AP 0.428571 0.9375
5 XQG 0.422222 0.648649
6 M02 0.411765 0.630435
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: 160
This union binding pocket(no: 1) in the query (biounit: 1qci.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5AIP 4HP None
2 1NU4 MLA None
3 2IVD FAD 0.763359
4 4Q0A 4OA 1.52672
5 4OHU 2TK 1.52672
6 4OHU NAD 1.52672
7 3GDN FAD 1.9084
8 3GDN HBX 1.9084
9 3CTY FAD 1.9084
10 5TS5 FAD 1.9084
11 5JCA FAD 1.9084
12 1COY AND 2.29008
13 2GVC FAD 2.29008
14 4Z24 FAD 2.29008
15 2GV8 FAD 2.29008
16 1VQW FAD 2.29008
17 5BVA FAD 2.29008
18 4UP3 FAD 2.29008
19 3NTA FAD 2.29008
20 4RW3 PLM 2.29008
21 4MRP GSH 2.29008
22 2B96 ANN 2.43902
23 4JNA FAD 2.64706
24 1RP0 AHZ 2.67176
25 2YG3 FAD 2.67176
26 3G5S FAD 2.67176
27 5GSN FAD 2.67176
28 6ER9 NAP 2.67176
29 5EB4 FAD 3.05344
30 5KOX FAD 3.05344
31 5KOX RFP 3.05344
32 2CDU FAD 3.05344
33 4YRY FAD 3.05344
34 6GAR FAD 3.43511
35 1REO FAD 3.43511
36 2IID FAD 3.43511
37 2IID PHE 3.43511
38 4REP FAD 3.43511
39 5K0A FAD 3.43511
40 1TMM APC 3.79747
41 1TMM HHR 3.79747
42 6GAS FAD 3.81679
43 5X68 FAD 3.81679
44 4OPC FDA 3.81679
45 4OPC PGT 3.81679
46 3K7M FAD 3.81679
47 2Z3Y F2N 3.81679
48 5MBX SP5 3.81679
49 5MBX FAD 3.81679
50 4K5S FAD 3.81679
51 4K5S PM0 3.81679
52 6AIN FAD 3.81679
53 5G3U FDA 3.81679
54 5J60 FAD 3.81679
55 2Q0L FAD 3.81679
56 5G3U ITW 3.81679
57 4CS4 ANP 4.0146
58 5OCA 9QZ 4.14747
59 2RGJ FAD 4.19847
60 1EFV AMP 4.19847
61 1EFV FAD 4.19847
62 1E1M FAD 4.19847
63 1E1M NAP 4.19847
64 5X9D 80F 4.19847
65 5ETR APC 4.34783
66 5ETR 5RW 4.34783
67 3LZW NAP 4.58015
68 3LZW FAD 4.58015
69 1FL2 FAD 4.58015
70 1NAA ABL 4.58015
71 1NAA 6FA 4.58015
72 5MB4 NDG 4.58015
73 5MB4 NAG 4.58015
74 2DKH FAD 4.58015
75 2DKH 3HB 4.58015
76 2BS3 CIT 4.58015
77 5WZU 7W3 4.87805
78 4YKG FAD 4.96183
79 3AB1 FAD 4.96183
80 4CNK FAD 4.96183
81 3CGB FAD 4.96183
82 3NKS FAD 4.96183
83 1YQZ FAD 4.96183
84 6H3O FAD 4.96183
85 5TTJ FAD 5.34351
86 3CGD FAD 5.34351
87 3CGD COA 5.34351
88 2VVM FAD 5.34351
89 3CGD NAD 5.34351
90 2VVL FAD 5.34351
91 6GNC FAD 5.34351
92 1N1G BCP 5.34351
93 1I7L ATP 5.34351
94 5T46 MGP 5.45455
95 6F7L FAD 5.72519
96 2RGO FAD 5.72519
97 3ICS FAD 5.72519
98 4YNU FAD 6.10687
99 4YNU LGC 6.10687
100 3QJ4 FAD 6.10687
101 2WYV NAD 6.13027
102 1EJH M7G 6.31579
103 1KJ1 MAN 6.42202
104 3QLM PLM 6.45161
105 5TWB FAD 6.48855
106 5BUK FAD 6.48855
107 5Y77 FAD 6.48855
108 2NPX NAD 6.48855
109 1KNY KAN 6.71937
110 3FPZ AHZ 6.87023
111 1YY5 FAD 6.87023
112 1RSG FAD 6.87023
113 4NTD FAD 6.87023
114 4J36 1HR 6.87023
115 4J36 FAD 6.87023
116 3GD4 FAD 6.87023
117 3ZS7 ATP 6.87023
118 3X0V FAD 7.25191
119 2Q7V FAD 7.25191
120 6GNA FAD 7.25191
121 1JNR FAD 7.33333
122 4II2 ATP 7.36196
123 2GAG NAD 7.63359
124 2QA1 FAD 7.63359
125 2GAG FAD 7.63359
126 2GAG FOA 7.63359
127 2VL8 CTS 7.63359
128 3OJF NDP 7.7821
129 1E6E FAD 7.8125
130 4USQ FAD 8.01527
131 2Y31 SMQ 8.01527
132 2Y6Q FAD 8.0402
133 5A5W GUO 8.3004
134 5EW0 3C7 8.54701
135 1WVG CXY 9.16031
136 5LWY OLA 9.16031
137 4C3Y FAD 9.54198
138 4C3Y ANB 9.54198
139 5IH1 6BQ 9.54198
140 5VN0 FAD 9.54198
141 1ELI PYC 9.54198
142 2QJY SMA 9.92366
143 2CHT TSA 10.2362
144 5OC1 FAD 10.3053
145 3IHG FAD 10.3053
146 4USR FAD 10.687
147 6FBZ MGP 11.1111
148 2IBZ SMA 11.215
149 1EZV SMA 11.215
150 1D4D FAD 11.4504
151 4B63 NAP 12.9771
152 4B63 FAD 12.9771
153 4B63 ORN 12.9771
154 3CX5 SMA 17.5926
155 3AD8 NAD 18.7023
156 3HUJ AGH 19.1388
157 5J7X FAD 19.4656
158 2A06 SMA 20
159 2VPY PCI 23.0769
160 3CXH SMA 30.3571
Pocket No.: 2; Query (leader) PDB : 1QCI; Ligand: ADE; Similar sites found with APoc: 64
This union binding pocket(no: 2) in the query (biounit: 1qci.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZDT PEF None
2 4ZCC FAD 1.19048
3 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 1.52672
4 5JCA NDP 1.9084
5 5FJN BE2 1.9084
6 5FJN FAD 1.9084
7 1COY FAD 2.29008
8 3NTD FAD 2.29008
9 5CG1 NAD BBN 2.29008
10 5BW4 SAM 2.29008
11 5EXT ADP 2.30769
12 2GTE VA 2.41935
13 6G5J EM8 2.42424
14 5OWC AYZ 2.45902
15 6ER9 FAD 2.67176
16 2PD4 NAD 2.67176
17 4ZDC CO8 2.67176
18 4PJT 2YQ 2.67176
19 2EV1 OLA 2.7027
20 2R4J 13P 3.05344
21 2R4J FAD 3.05344
22 5UQK U2F 3.05344
23 3LN0 52B 3.05344
24 2G50 PYR 3.05344
25 2GJ3 FAD 3.33333
26 1QO8 FAD 3.43511
27 1VDC FAD 3.43511
28 6EQS BV8 3.43511
29 5M3E APR 3.63636
30 3E1T FAD 3.81679
31 5UC9 MYR 3.9823
32 4CS4 AXZ 4.0146
33 4EIP K2C 4.19847
34 4D7E FAD 4.19847
35 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 4.58015
36 1R6N 434 4.58015
37 5OD2 5ID 4.96183
38 2BVL GLC 4.96183
39 2BVL UDP 4.96183
40 5CSD ACD 5.03145
41 2QX0 APC 5.03145
42 1DKF OLA 5.15021
43 1PZL MYR 5.48523
44 3FS1 MYR 5.65217
45 3ICT FAD 5.72519
46 3ICR FAD 5.72519
47 2NPX FAD 6.48855
48 1K0E TRP 6.48855
49 2BRY FAD 6.87023
50 4BV6 FAD 6.87023
51 4D42 NAP 8.01527
52 4D42 W0I 8.01527
53 4EN4 GT1 9.16031
54 4EN4 GT0 9.16031
55 4EN4 ATP 9.16031
56 5IH1 GDP 9.54198
57 5VN0 NAI 9.54198
58 3OZ2 FAD 10.687
59 5C9J STE 11.1111
60 3LCV SAM 11.4504
61 3AD8 FAD 18.7023
62 3AD8 PYC 18.7023
63 1XZ3 ICF 20.1149
64 3G08 FEE 21.2121
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