Receptor
PDB id Resolution Class Description Source Keywords
3UST 2.1 Å NON-ENZYME: OTHER STRUCTURE OF BMNPV ORF075 (P33) BOMBYX MORI NPV SULFHYDRYL OXIDASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF BOMBYX MORI NUCLEOPOLYHEDROVIR REVEALS A PSEUDO-DIMER OF THIOL OXIDASE DOMAINS WIT PUTATIVE SUBSTRATE-BINDING POCKET J.GEN.VIROL. V. 93 2142 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAD A:266;
Valid;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UST 2.1 Å NON-ENZYME: OTHER STRUCTURE OF BMNPV ORF075 (P33) BOMBYX MORI NPV SULFHYDRYL OXIDASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF BOMBYX MORI NUCLEOPOLYHEDROVIR REVEALS A PSEUDO-DIMER OF THIOL OXIDASE DOMAINS WIT PUTATIVE SUBSTRATE-BINDING POCKET J.GEN.VIROL. V. 93 2142 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3UST - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3UST - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3QZY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3P0K - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3UST - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 3QZY - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3P0K - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAD; Similar ligands found: 119
No: Ligand ECFP6 Tc MDL keys Tc
1 FAS 1 1
2 FAD 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 DAL FAD PER 0.772414 0.951807
7 FAE 0.751773 0.987654
8 SFD 0.651007 0.860215
9 FDA 0.641892 0.906977
10 FNK 0.602564 0.876405
11 62F 0.572327 0.939024
12 F2N 0.566265 0.886364
13 FMN 0.543307 0.876543
14 FA9 0.526316 0.939759
15 6YU 0.516304 0.860215
16 CNV FAD 0.511905 0.908046
17 P6G FDA 0.511628 0.908046
18 FAD NBT 0.508876 0.83871
19 A2D 0.504065 0.875
20 P5F 0.491329 0.941176
21 FAD CNX 0.488506 0.8125
22 APR 0.488372 0.851852
23 AR6 0.488372 0.851852
24 AGS 0.484615 0.811765
25 SAP 0.484615 0.811765
26 M33 0.484375 0.864198
27 BA3 0.484127 0.875
28 FAD NBA 0.480663 0.802083
29 ATP 0.48062 0.851852
30 B4P 0.480315 0.875
31 ADP 0.480315 0.851852
32 AP5 0.480315 0.875
33 ANP 0.477273 0.831325
34 AQP 0.476923 0.851852
35 5FA 0.476923 0.851852
36 48N 0.469388 0.902439
37 OAD 0.467626 0.876543
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AD9 0.462121 0.831325
41 3OD 0.460993 0.876543
42 RBF 0.460938 0.790123
43 FB0 0.460606 0.835165
44 139 0.460526 0.858824
45 AP0 0.46 0.835294
46 A22 0.459854 0.864198
47 ACP 0.458015 0.853659
48 8QN 0.456522 0.864198
49 PRX 0.454545 0.831325
50 A1R 0.453237 0.86747
51 G3A 0.452055 0.902439
52 T5A 0.45098 0.872093
53 G5P 0.44898 0.902439
54 ATF 0.448529 0.821429
55 50T 0.44697 0.819277
56 ACQ 0.444444 0.853659
57 PAJ 0.442857 0.847059
58 ADQ 0.442857 0.853659
59 5AL 0.441176 0.864198
60 ADX 0.439394 0.775281
61 CA0 0.439394 0.853659
62 A4P 0.437909 0.831461
63 25L 0.4375 0.864198
64 P33 FDA 0.436464 0.817204
65 5SV 0.435714 0.793103
66 TXE 0.434211 0.890244
67 OMR 0.434211 0.818182
68 ABM 0.434109 0.829268
69 A 0.433071 0.82716
70 AMP 0.433071 0.82716
71 4AD 0.432624 0.855422
72 ADJ 0.432258 0.818182
73 BIS 0.430556 0.802326
74 SRA 0.429688 0.788235
75 AFH 0.42953 0.825581
76 TXD 0.427632 0.890244
77 NXX 0.427632 0.865854
78 UP5 0.427632 0.878049
79 DND 0.427632 0.865854
80 6V0 0.427632 0.857143
81 SRP 0.42446 0.843373
82 PR8 0.423611 0.837209
83 TAT 0.423358 0.821429
84 AMO 0.422535 0.865854
85 PTJ 0.42069 0.835294
86 FYA 0.42069 0.864198
87 TXA 0.42069 0.865854
88 CNA 0.420382 0.865854
89 00A 0.41958 0.823529
90 AHX 0.41958 0.835294
91 MAP 0.41844 0.811765
92 NAI 0.418301 0.845238
93 AU1 0.41791 0.831325
94 AP2 0.416667 0.843373
95 A12 0.416667 0.843373
96 25A 0.415493 0.851852
97 AMP MG 0.415385 0.785714
98 COD 0.415094 0.842697
99 ADP BEF 0.414815 0.77907
100 BEF ADP 0.414815 0.77907
101 4TC 0.412903 0.879518
102 APC 0.411765 0.843373
103 NB8 0.410959 0.835294
104 ME8 0.410959 0.806818
105 1ZZ 0.410959 0.806818
106 4UW 0.409091 0.825581
107 NAX 0.409091 0.837209
108 RBY 0.408759 0.843373
109 ADV 0.408759 0.843373
110 ADP MG 0.407407 0.797619
111 P1H 0.405882 0.818182
112 OOB 0.405594 0.864198
113 A A 0.40411 0.829268
114 LAD 0.40411 0.825581
115 UPA 0.403846 0.86747
116 4UU 0.401316 0.833333
117 A3D 0.401235 0.876543
118 DLL 0.4 0.864198
119 XAH 0.4 0.806818
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UST; Ligand: FAD; Similar sites found: 270
This union binding pocket(no: 1) in the query (biounit: 3ust.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SS4 CIT 0.0006847 0.55271 None
2 3S9K CIT 0.001136 0.51575 None
3 1SS4 GSH 0.0008493 0.50291 None
4 1UO5 PIH 0.003914 0.46629 None
5 4F4S EFO 0.000741 0.44342 None
6 1YRX FMN 0.0003959 0.43069 None
7 1H8G CHT 0.02072 0.42688 None
8 3VPD ANP 0.001796 0.41097 None
9 3EW2 BTN 0.003838 0.40905 None
10 1UO4 PIH 0.03348 0.40778 None
11 2Q1A 2KT 0.01134 0.4053 None
12 2OFE NAG 0.01463 0.40042 None
13 1VQ2 DDN 0.03227 0.40038 None
14 2JBZ COA 0.01945 0.40006 None
15 4PO2 ASN ARG LEU LEU LEU THR GLY 0.003797 0.40104 0.374532
16 1M5B BN1 0.002497 0.4438 0.760456
17 3D3W NAP 0.005246 0.40769 0.819672
18 3F81 STT 0.007792 0.43252 1.0929
19 1IUP ALQ 0.0008259 0.43668 1.1236
20 1GVE CIT 0.008039 0.42948 1.1236
21 2P41 SAH 0.0008536 0.41847 1.1236
22 2VDY HCY 0.01299 0.41325 1.1236
23 3UR0 SVR 0.01642 0.40178 1.1236
24 3A1I UNU 0.004834 0.40033 1.1236
25 1EP2 ORO 0.003537 0.41793 1.14943
26 1J5P NAD 0.001002 0.43052 1.18577
27 1D1G MTX 0.005761 0.41501 1.19048
28 3PJU C2E 0.0006142 0.43683 1.20482
29 1EDO NAP 0.03032 0.40499 1.22951
30 1WUR 8DG 0.000845 0.42469 1.36364
31 1C1L GAL BGC 0.01075 0.41214 1.45985
32 4OYA 1VE 0.001272 0.4769 1.49813
33 1GPJ CIT 0.001922 0.4391 1.49813
34 2QS8 MET 0.002364 0.4151 1.49813
35 3GWT 066 0.004551 0.41003 1.49813
36 1LVL NAD 0.002308 0.40706 1.49813
37 1SBZ FMN 0.004066 0.41317 1.52284
38 4JCA CIT 0.02382 0.41552 1.79641
39 4LWM MHO 0.0245 0.44853 1.84332
40 3DFR MTX 0.003252 0.42656 1.85185
41 4PLG NAI 0.001274 0.43862 1.87266
42 4PLG OXM 0.001274 0.43862 1.87266
43 1Q0H NDP 0.002437 0.43765 1.87266
44 2BO4 FLC 0.003269 0.4357 1.87266
45 3CEV ARG 0.0008978 0.43395 1.87266
46 1Q0H FOM 0.003496 0.42956 1.87266
47 3WBF API 0.002643 0.42156 1.87266
48 3DG6 MUC 0.0007683 0.42035 1.87266
49 1E7S NAP 0.002714 0.41985 1.87266
50 3L6R MLI 0.009655 0.41427 1.87266
51 2V95 HCY 0.01276 0.41378 1.87266
52 4JRB PGT 0.0003896 0.41368 1.87266
53 2AMV BIN 0.01284 0.41013 1.87266
54 4KCT PYR 0.004079 0.40801 1.87266
55 1PL6 572 0.006516 0.40656 1.87266
56 1R6D NAD 0.02121 0.40341 1.87266
57 3W54 RNB 0.008865 0.40236 1.87266
58 2DTX BMA 0.01402 0.40002 1.89394
59 2H6B 3C4 0.0213 0.40404 2
60 3MBG FAD 0.00001415 0.455 2.15827
61 2YC5 6BC 0.003213 0.42072 2.19298
62 4LHM AZZ 0.0003527 0.46367 2.24719
63 1E4I NFG 0.001964 0.45442 2.24719
64 3IL6 B83 0.0001226 0.45068 2.24719
65 3QV9 QV7 0.001026 0.4441 2.24719
66 1Z45 NAD 0.0008168 0.43686 2.24719
67 4HA6 FAD 0.006736 0.41637 2.24719
68 1TDF NAP 0.01821 0.41554 2.24719
69 1TDF FAD 0.008882 0.41419 2.24719
70 1XVV CCQ 0.007225 0.41134 2.24719
71 4KCF AKM 0.002926 0.40687 2.24719
72 1DLJ UGA 0.01586 0.40639 2.24719
73 4NTD FAD 0.009667 0.40538 2.24719
74 4IVG ANP 0.004187 0.40119 2.24719
75 2XCG XCG 0.007209 0.40118 2.24719
76 1EYQ NAR 0.003817 0.40914 2.25225
77 4B16 NAG 0.0006911 0.49509 2.25564
78 2QCX PF1 0.003997 0.41914 2.28137
79 3PFG TLO 0.007811 0.41099 2.28137
80 3PFG SAM 0.007811 0.41099 2.28137
81 2P8O BVA 0.001285 0.40154 2.29008
82 1XX4 BAM 0.0001863 0.51255 2.29885
83 3U5S FAD 0.0000856 0.45593 2.38095
84 3O55 FAD 0.00004407 0.44167 2.4
85 1LYX PGA 0.0003605 0.43215 2.41935
86 4C0X FMN 0.001927 0.4184 2.46305
87 2ZWS PLM 0.00585 0.45681 2.62172
88 1RZM E4P 0.002736 0.43922 2.62172
89 4GYW UDP 0.001299 0.43204 2.62172
90 4RJK PYR 0.006459 0.42904 2.62172
91 3OND NAD 0.004044 0.42879 2.62172
92 3OND ADN 0.004044 0.42879 2.62172
93 1QPB TPP 0.001096 0.4275 2.62172
94 1QPB PYM 0.001096 0.4275 2.62172
95 2XVE FAD 0.007719 0.42637 2.62172
96 1UXG NAD 0.002825 0.42627 2.62172
97 1UXG FUM 0.002825 0.42627 2.62172
98 4N02 FNR 0.006121 0.42478 2.62172
99 2C31 ADP 0.01253 0.42244 2.62172
100 2C31 TZD 0.01292 0.42244 2.62172
101 1TV5 N8E 0.008277 0.42112 2.62172
102 1V35 NAI 0.005917 0.41672 2.62172
103 1GSA ADP 0.0114 0.41064 2.62172
104 4GQB 0XU 0.014 0.4101 2.62172
105 4OE4 NAD 0.0048 0.40851 2.62172
106 1RZM PEP 0.005375 0.4083 2.62172
107 1V1A ADP 0.004425 0.40783 2.62172
108 3CQD ATP 0.009351 0.40492 2.62172
109 3P3N AKG 0.01179 0.40455 2.62172
110 1R27 MGD 0.01039 0.40209 2.62172
111 1J1R ADE 0.01014 0.42082 2.68199
112 1ECM TSA 0.001933 0.42081 2.75229
113 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.002785 0.46784 2.99625
114 4M5P MLA 0.00245 0.46672 2.99625
115 1GJW GLC 0.001947 0.44594 2.99625
116 3P7I P7I 0.000677 0.44502 2.99625
117 3LTW HLZ 0.001804 0.4403 2.99625
118 4M5P 23W 0.005906 0.43088 2.99625
119 2NCD ADP 0.002412 0.42841 2.99625
120 2ZJF BSU 0.001084 0.42515 2.99625
121 2CSN CKI 0.001699 0.41884 2.99625
122 1XOC VAL ASP SER LYS ASN THR SER SER TRP 0.005143 0.41815 2.99625
123 1UF5 CDT 0.002082 0.41432 2.99625
124 3NFZ 3NF 0.002735 0.40503 2.99625
125 4B9E FAH 0.01949 0.40032 2.99625
126 1V2X SAM 0.002599 0.40331 3.09278
127 2F01 BTQ 0.02296 0.40841 3.14961
128 2IYG FMN 0.003254 0.40223 3.22581
129 1C3V NDP 0.001385 0.42962 3.26531
130 3K3K A8S 0.002073 0.40682 3.31754
131 2Q8H TF4 0.0004415 0.49407 3.37079
132 4W6Z ETF 0.005152 0.4414 3.37079
133 1H16 PYR 0.004675 0.43569 3.37079
134 3ZPG 5GP 0.007484 0.43339 3.37079
135 4M51 BEZ 0.00926 0.42161 3.37079
136 2NVK NAP 0.003806 0.41442 3.37079
137 1P9B IMO 0.003133 0.40744 3.37079
138 4LWA Q13 0.009163 0.40728 3.37079
139 1YOE RIB 0.006467 0.40164 3.37079
140 3OIG NAD 0.01592 0.41197 3.38346
141 1Y2W NAG 0.01012 0.40746 3.52113
142 4AF5 CIT 0.001533 0.44341 3.68421
143 3IA4 MTX 0.006513 0.40845 3.7037
144 3HP9 CF1 0.00133 0.46133 3.74532
145 1O9U ADZ 0.006077 0.43786 3.74532
146 3Q9T FAY 0.001544 0.43651 3.74532
147 4NE2 ADP 0.002895 0.42005 3.74532
148 4HZO COA 0.002884 0.41934 3.74532
149 3F3E LEU 0.004108 0.41884 3.74532
150 1ZK7 FAD 0.008111 0.41492 3.74532
151 3ZS7 ATP 0.001748 0.41326 3.74532
152 2F2U M77 0.002806 0.40937 3.74532
153 2H8Z FMN 0.005589 0.40402 3.74532
154 2H8Z 8CM 0.005589 0.40402 3.74532
155 3M31 FAD 0.0009931 0.40287 3.74532
156 4NES UDP 0.002239 0.40153 3.74532
157 3GM5 CIT 0.004326 0.42367 3.77358
158 4WH9 3M8 0.01016 0.40282 3.82514
159 2EWM NAD 0.006966 0.40301 4.01606
160 1UKW FAD 0.001627 0.43449 4.11985
161 2HHP FLC 0.001376 0.42982 4.11985
162 1HDR NAD 0.00689 0.42029 4.11985
163 1UBY DMA 0.0008744 0.41589 4.11985
164 2J7T 274 0.002724 0.41575 4.11985
165 1F8F NAD 0.02142 0.40393 4.11985
166 2W3L DRO 0.003099 0.45231 4.16667
167 3IX9 MTX 0.003332 0.42607 4.21053
168 3BY8 MLT 0.0007442 0.46493 4.22535
169 2VBQ BSJ 0.00136 0.43388 4.24242
170 1RYI GOA 0.002735 0.48278 4.49438
171 3TKA CTN 0.002311 0.47298 4.49438
172 2YIV YIV 0.001493 0.45915 4.49438
173 2IMP NAI 0.01113 0.42792 4.49438
174 4CCO OGA 0.002806 0.41983 4.49438
175 3NKS FAD 0.005262 0.41465 4.49438
176 1SOW NAD 0.003935 0.41371 4.49438
177 2YIV NBN 0.01367 0.40737 4.49438
178 2ZJ5 ADP 0.009711 0.40282 4.49438
179 3GE7 AFQ 0.00841 0.40231 4.49438
180 3RO7 TDR 0.004311 0.40686 4.5283
181 1QCA FUA 0.02004 0.4109 4.69484
182 1Q11 TYE 0.002027 0.42559 4.86891
183 4MRP GSH 0.02338 0.41963 4.86891
184 2HGZ PBF 0.001565 0.4185 4.86891
185 1PEA ACM 0.0133 0.41413 4.86891
186 4E28 9MZ 0.008853 0.41002 4.86891
187 4E28 0MZ 0.007713 0.40706 4.86891
188 1QO0 BMD 0.01059 0.40659 4.86891
189 3L24 GOA 0.02836 0.40463 4.86891
190 3QDT A2G GAL 0.006163 0.43 4.8951
191 3QDY A2G GAL 0.008759 0.42276 4.8951
192 1EB9 HBA 0.0004348 0.4346 4.96183
193 1ZZ7 S0H 0.003212 0.41743 5.05051
194 3SCH TB6 0.01176 0.4046 5.05051
195 3R35 4CO 0.001564 0.42762 5.29801
196 1BGQ RDC 0.0004694 0.44116 5.33333
197 1OQC FAD 0.00005741 0.44838 5.6
198 2BZ1 TAU 0.007383 0.45132 5.61225
199 3AHQ FAD 0.00004319 0.45684 5.61798
200 2YPO PHE 0.0002655 0.45525 5.61798
201 1T26 GBD 0.007326 0.44171 5.61798
202 1T26 NAI 0.007326 0.44171 5.61798
203 3ZF8 GDP 0.001473 0.42006 5.61798
204 2TPL HPP 0.003557 0.40699 5.61798
205 1NW5 SAM 0.002458 0.40417 5.61798
206 2GSD NAD 0.009909 0.40182 5.61798
207 3FAL REA 0.006047 0.41839 5.6391
208 1KDK DHT 0.002736 0.4062 5.64972
209 1P72 ADP 0.005232 0.40773 5.98802
210 1WRA PC 0.009104 0.41544 5.99251
211 1NVU GTP 0.02359 0.4022 5.99251
212 1WNG SAH 0.0005444 0.4006 6.03774
213 1OGD RIP 0.006988 0.40364 6.10687
214 3GWN FAD 0.000002958 0.51914 6.14035
215 3MAG 3MA 0.002006 0.4712 6.18893
216 1VDC FAD 0.0008826 0.45539 6.36704
217 2XDQ MGX 0.00582 0.43879 6.36704
218 2C7G ODP 0.02408 0.40183 6.36704
219 2C7G FAD 0.02697 0.40046 6.36704
220 4COQ SAN 0.003502 0.42769 6.47773
221 1G8S MET 0.006339 0.41639 6.52174
222 1BTN I3P 0.0008029 0.51573 6.60377
223 4IS0 1R4 0.003502 0.40232 6.639
224 1ULE GLA GAL NAG 0.006944 0.42754 6.66667
225 2JBH 5GP 0.005497 0.40289 6.66667
226 3T1A 5MA 0.0008469 0.40012 6.74157
227 4NAT ADP 0.02593 0.41307 6.875
228 2BHW NEX 0.01127 0.43243 6.89655
229 2VAR AMP 0.001295 0.4222 7.11611
230 2VAR KDG 0.001051 0.42041 7.11611
231 3RFV 15L 0.001715 0.42028 7.11611
232 2VAR KDF 0.002134 0.40902 7.11611
233 3U1T MLI 0.01694 0.40311 7.11611
234 2C1Q BTN 0.005776 0.41516 7.14286
235 2Y7P SAL 0.001791 0.42779 7.33945
236 1NF8 BOG 0.01631 0.40803 7.72947
237 2OWZ CIT 0.008657 0.41045 7.86517
238 4OKD GLC GLC GLC 0.01601 0.4084 7.86517
239 2PT9 2MH 0.008776 0.40274 7.86517
240 1T8U UAP SGN IDS SGN 0.001653 0.43536 8.2397
241 1T8U A3P 0.0003766 0.43327 8.2397
242 2V6O FAD 0.008979 0.42972 8.2397
243 9LDT OXM 0.0211 0.41827 8.61423
244 9LDB NAD 0.004366 0.41072 8.61423
245 3GEG NAD 0.00573 0.40224 8.90688
246 2VQ5 HBA 0.006055 0.42352 8.95522
247 2VQ5 LDP 0.03298 0.40135 8.95522
248 3DDC GNP 0.0003603 0.44369 9.03614
249 1QH9 LAC 0.01444 0.40067 9.05172
250 1SC3 MLI 0.01159 0.41698 9.09091
251 1FIQ SAL 0.003769 0.41442 9.13242
252 1FIQ MTE 0.003634 0.41241 9.13242
253 1U7Z PMT 0.002636 0.4216 9.29204
254 1R37 NAD 0.000938 0.44007 9.3633
255 2D0V PQQ 0.002993 0.40111 9.72222
256 1KBJ FMN 0.003237 0.4085 9.73783
257 1T0S BML 0.001633 0.45732 10.4869
258 3QCP FAD 0.00002981 0.44702 11.236
259 1HBK COA 0.02451 0.40342 11.236
260 2R40 20E 0.00232 0.41223 12.5475
261 1LTT GAL BGC 0.003616 0.41297 12.6214
262 3T58 FAD 0.00001497 0.43753 13.1086
263 3LLI FAD 0.0001532 0.42194 13.41
264 1EZV SMA 0.0003404 0.44633 14.1732
265 1Y1A GSH 0.002401 0.48299 14.2077
266 1V5F TPP 0.02346 0.4331 14.2322
267 1V5F FAD 0.02346 0.4331 14.2322
268 4G28 0W8 0.001599 0.42407 14.7059
269 1JR8 FAD 0.000008347 0.48568 15.3846
270 2HJ3 FAD 0.0000148 0.48314 17.6
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