Receptor
PDB id Resolution Class Description Source Keywords
3P0F 1.54 Å EC: 2.4.2.3 STRUCTURE OF HUPP2 IN AN INACTIVE CONFORMATION WITH BOUND 5- BENZYLACYCLOURIDINE HOMO SAPIENS URIDINE PHOSPHORYLASE TRANSFERASE
Ref.: A NOVEL STRUCTURAL MECHANISM FOR REDOX REGULATION O PHOSPHORYLASE 2 ACTIVITY. J.STRUCT.BIOL. V. 176 229 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BAU A:400;
Valid;
none;
submit data
276.288 C14 H16 N2 O4 c1ccc...
CO A:1;
A:2;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
MG A:315;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3P0F 1.54 Å EC: 2.4.2.3 STRUCTURE OF HUPP2 IN AN INACTIVE CONFORMATION WITH BOUND 5- BENZYLACYCLOURIDINE HOMO SAPIENS URIDINE PHOSPHORYLASE TRANSFERASE
Ref.: A NOVEL STRUCTURAL MECHANISM FOR REDOX REGULATION O PHOSPHORYLASE 2 ACTIVITY. J.STRUCT.BIOL. V. 176 229 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3P0E - BAU C14 H16 N2 O4 c1ccc(cc1)....
2 3P0F - BAU C14 H16 N2 O4 c1ccc(cc1)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3P0E - BAU C14 H16 N2 O4 c1ccc(cc1)....
2 3P0F - BAU C14 H16 N2 O4 c1ccc(cc1)....
3 3EUF - BAU C14 H16 N2 O4 c1ccc(cc1)....
4 3NBQ - URF C4 H3 F N2 O2 C1=C(C(=O)....
5 3KVY - URA C4 H4 N2 O2 C1=CNC(=O)....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3P0E - BAU C14 H16 N2 O4 c1ccc(cc1)....
2 3P0F - BAU C14 H16 N2 O4 c1ccc(cc1)....
3 3EUF - BAU C14 H16 N2 O4 c1ccc(cc1)....
4 3NBQ - URF C4 H3 F N2 O2 C1=C(C(=O)....
5 5CYF - FLC C6 H5 O7 C(C(=O)[O-....
6 4TXJ - THM C10 H14 N2 O5 CC1=CN(C(=....
7 4TXM - TDR C5 H6 N2 O2 CC1=CNC(=O....
8 4TXL - URA C4 H4 N2 O2 C1=CNC(=O)....
9 4TXN - URF C4 H3 F N2 O2 C1=C(C(=O)....
10 3KVY - URA C4 H4 N2 O2 C1=CNC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BAU; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 BAU 1 1
2 183 0.657534 0.953125
3 182 0.507246 0.936508
4 181 0.492754 0.907692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3P0F; Ligand: BAU; Similar sites found: 262
This union binding pocket(no: 1) in the query (biounit: 3p0f.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.0001686 0.5267 None
2 4QAR ADE 0.00003893 0.49515 None
3 2E1A MSE 0.0003748 0.44892 None
4 1BTN I3P 0.01227 0.44741 None
5 1UO5 PIH 0.009109 0.44636 None
6 2GJ3 FAD 0.002579 0.41872 None
7 1V2X SAM 0.001656 0.4103 None
8 1NU4 MLA 0.03514 0.40668 None
9 3BY8 MLT 0.01163 0.41058 1.40845
10 1MVN PCO 0.01105 0.41685 1.43541
11 1MVN FMN 0.006854 0.41122 1.43541
12 1XE7 GUN 0.0115 0.42414 1.47783
13 2DTX BMA 0.01187 0.40286 1.51515
14 3U1T MLI 0.0008117 0.46321 1.6835
15 1TDF NAP 0.007168 0.43272 1.6835
16 4CCN OGA 0.003844 0.42591 1.6835
17 1Y42 TYR 0.002011 0.42573 1.6835
18 1TDF FAD 0.007466 0.41722 1.6835
19 3Q9T FAY 0.002407 0.42898 2.0202
20 3NNF AKG 0.003377 0.42838 2.0202
21 3GTD MLI 0.00537 0.41371 2.0202
22 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.01143 0.41179 2.0202
23 3L6R MLI 0.01387 0.40709 2.0202
24 3LZW FAD 0.009453 0.40576 2.0202
25 4EXO PYR 0.001505 0.45899 2.05479
26 3E6J DR2 0.02269 0.41294 2.18341
27 2B7N NTM 0.002138 0.43062 2.1978
28 1KDK DHT 0.0001977 0.40372 2.25989
29 3RKR NAP 0.0008021 0.40595 2.29008
30 1GJW GLC 0.0003258 0.48123 2.3569
31 1WRA PC 0.00137 0.45288 2.3569
32 1H0C AOA 0.00695 0.42079 2.3569
33 2HGZ PBF 0.003862 0.4041 2.3569
34 1H2B NAJ 0.007714 0.40375 2.3569
35 4JWX 1N4 0.001769 0.428 2.5
36 3NCQ ATP 0.001482 0.41398 2.52101
37 1JN2 SFP 0.005182 0.46246 2.53165
38 2ZWS PLM 0.01071 0.44253 2.6936
39 1SQ5 PAU 0.005401 0.40821 2.6936
40 1Q3Q ANP 0.0209 0.40437 2.6936
41 1WUR 8DG 0.002574 0.40717 2.72727
42 1G2O IMH 0.00243 0.42359 2.98507
43 2EB5 OXL 0.001126 0.44928 2.99625
44 1Z42 HBA 0.009631 0.44556 3.0303
45 4USQ FAD 0.001203 0.43593 3.0303
46 1JUV NDP 0.001724 0.42019 3.0303
47 2Q3M MLA 0.01384 0.42015 3.0303
48 2PUL ACP 0.0007434 0.41603 3.0303
49 1GAD NAD 0.002371 0.41506 3.0303
50 4C2G ALA ALA ALA ALA 0.003738 0.4095 3.0303
51 1PX8 XYP 0.007086 0.40862 3.0303
52 1T26 NAI 0.04982 0.40504 3.10559
53 1T26 GBD 0.04982 0.40504 3.10559
54 3TFC PEP 0.001021 0.43774 3.11688
55 1QD0 RR6 0.0006536 0.42805 3.125
56 1KHT AMP 0.0001102 0.41947 3.125
57 1H8G CHT 0.0436 0.40911 3.15789
58 4BMX ADE 0.00007828 0.49481 3.18725
59 2IYG FMN 0.002517 0.40636 3.22581
60 4KGM ATP 0.00353 0.40092 3.26531
61 3F81 STT 0.0004037 0.49599 3.27869
62 1H9G COA MYR 0.0008575 0.43145 3.29218
63 3R35 4CO 0.006144 0.40509 3.31126
64 2Q37 3AL 0.004942 0.41524 3.31492
65 2VKL MLT 0.03662 0.40573 3.33333
66 4FFS BIG 0.000000661 0.46466 3.34728
67 2YIV YIV 0.002044 0.4527 3.367
68 2BO4 FLC 0.004904 0.42769 3.367
69 2P4S DIH 0.00113 0.42754 3.367
70 2YIV NBN 0.00787 0.41832 3.367
71 2VHJ ADP 0.0002734 0.41058 3.367
72 1SC3 MLI 0.01852 0.40729 3.37079
73 4PO2 ASN ARG LEU LEU LEU THR GLY 0.003741 0.40128 3.40426
74 3O03 NAP 0.01416 0.41273 3.43643
75 1T0S BML 0.00335 0.44254 3.48837
76 1Y7P RIP 0.003264 0.44308 3.58744
77 1EYQ NAR 0.002742 0.41482 3.6036
78 2ZO9 MLI 0.003593 0.40291 3.64964
79 3E81 SLB 0.01119 0.40021 3.65854
80 4W6Z ETF 0.0007963 0.48144 3.7037
81 4O8A 2OP 0.002835 0.45422 3.7037
82 1W3R PYR 0.003052 0.44446 3.7037
83 2V7T SAH 0.01095 0.43221 3.7037
84 2A8Y MTA 0.002969 0.42593 3.7037
85 3ZGE ASP 0.008222 0.42406 3.7037
86 1MDZ DCS 0.00334 0.41767 3.7037
87 3B9Z CO2 0.006445 0.41607 3.7037
88 3SHR CMP 0.008786 0.41063 3.7037
89 2NT8 ATP 0.005121 0.40545 3.7037
90 4IAE 1DX 0.01887 0.40293 3.7037
91 1E5F PLP 0.001773 0.40286 3.7037
92 1TIW TFB 0.01234 0.40122 3.7037
93 1TIW FAD 0.01234 0.40122 3.7037
94 3NOJ PYR 0.003983 0.41636 3.78151
95 1Y1A GSH 0.00151 0.49463 3.82514
96 2F5T MAL 0.001673 0.40811 3.86266
97 1B74 DGN 0.004407 0.43691 3.93701
98 2F01 BTN 0.02909 0.40406 3.93701
99 2F01 BTQ 0.02909 0.40406 3.93701
100 3TKA CTN 0.001956 0.50059 4.0404
101 4RJK PYR 0.002185 0.45134 4.0404
102 2Z9V PXM 0.0009192 0.4396 4.0404
103 4M5P 23W 0.005354 0.4329 4.0404
104 1UXG NAD 0.004316 0.41908 4.0404
105 1UXG FUM 0.004316 0.41908 4.0404
106 3SCH TB6 0.006569 0.41571 4.0404
107 3OND ADN 0.009801 0.41329 4.0404
108 3OND NAD 0.009801 0.41329 4.0404
109 1CKM GTP 0.003224 0.41204 4.0404
110 4M5P MLA 0.0304 0.40998 4.0404
111 1NNS ASP 0.003325 0.40655 4.0404
112 1DSS NAD 0.004237 0.40419 4.0404
113 1LVL FAD 0.01479 0.40275 4.0404
114 2BES RES 0.0001344 0.45348 4.06977
115 4F8L GAL 0.001023 0.4979 4.13793
116 3DJF BC3 0.00273 0.433 4.18118
117 3ZPG 5GP 0.008454 0.43077 4.18848
118 3PMA SCR 0.006236 0.40566 4.2471
119 3ICC NAP 0.004008 0.4134 4.31373
120 3R51 MMA 0.008423 0.43084 4.375
121 3L24 GOA 0.002513 0.45681 4.3771
122 1ZED PNP 0.01058 0.41247 4.3771
123 3AHC TPP 0.006358 0.40324 4.3771
124 2AMV BIN 0.01905 0.40314 4.3771
125 1YOA FMN 0.01433 0.43563 4.40252
126 4B16 NAG 0.006254 0.44568 4.51128
127 1SS4 GSH 0.0003231 0.52893 4.57516
128 1ULE GLA GAL NAG 0.004146 0.43816 4.66667
129 9LDT OXM 0.00007149 0.54592 4.7138
130 1WDA BAG 0.0007965 0.436 4.7138
131 4B9E FAH 0.007309 0.41979 4.7138
132 4IVG ANP 0.01304 0.40986 4.7138
133 1E2S CSN 0.001714 0.40783 4.7138
134 3I0O SMI 0.008494 0.40528 4.7138
135 3A1I UNU 0.00456 0.4013 4.7138
136 1EYE PMM 0.000468 0.43342 5
137 1H16 PYR 0.001023 0.46693 5.05051
138 2P4Q FLC 0.002965 0.43086 5.05051
139 4LIT AKG 0.003036 0.42419 5.05051
140 3LGS SAH 0.0001023 0.4896 5.24345
141 3LGS ADE 0.00004174 0.45184 5.24345
142 2BOI MFU 0.005361 0.40835 5.30973
143 1VPM COA 0.001083 0.42262 5.32544
144 1I0Z OXM 0.00007331 0.53253 5.38721
145 4JCA CIT 0.0005363 0.50077 5.38721
146 2HW1 ANP 0.00009719 0.45654 5.38721
147 5IFK HPA 0.01827 0.42906 5.38721
148 1JIL 485 0.0004958 0.42901 5.38721
149 4B7E OGA 0.00237 0.42873 5.38721
150 3P3N AKG 0.00369 0.42669 5.38721
151 3GJB AKG 0.002176 0.41878 5.38721
152 3DG6 MUC 0.00182 0.40689 5.38721
153 2NCD ADP 0.009613 0.40301 5.38721
154 1O68 KIV 0.004717 0.41061 5.45455
155 2P1O NLA 0.002455 0.41884 5.625
156 2P1O IHP 0.002455 0.41884 5.625
157 1QJC PNS 0.02513 0.40002 5.6962
158 1QF5 GDP 0.005782 0.42254 5.72391
159 1QF5 RPL 0.005782 0.42254 5.72391
160 3SQG COM 0.02427 0.41509 5.72391
161 4LWA Q13 0.0112 0.40386 5.72391
162 2OYS FMN 0.003044 0.40272 5.78512
163 1OAA OAA 0.01151 0.40709 5.79151
164 2A0W DIH 0.00013 0.47229 5.88235
165 1B8O IMH 0.003032 0.43416 5.98592
166 1K27 MTM 0.0008012 0.45162 6.00707
167 1QH9 LAC 0.002912 0.4312 6.03448
168 2Q8H TF4 0.0006455 0.48594 6.06061
169 1RZM PEP 0.0008189 0.44165 6.06061
170 2C31 ADP 0.02465 0.40992 6.06061
171 2C31 TZD 0.02538 0.40992 6.06061
172 1RZM E4P 0.01367 0.40737 6.06061
173 4KCT PYR 0.006484 0.40005 6.06061
174 3BL6 FMC 0.000103 0.48946 6.08696
175 1OFH ADP 0.02352 0.40426 6.32184
176 1AUA BOG 0.006319 0.40542 6.41892
177 1ZOS MTM 0.0000709 0.49158 6.52174
178 2ALG HP6 0.0004819 0.43153 6.52174
179 2ALG DAO 0.0004819 0.43153 6.52174
180 1C1L GAL BGC 0.005908 0.424 6.56934
181 2XVE FAD 0.01452 0.41493 6.73401
182 2Q1A 2KT 0.0006293 0.46033 6.82594
183 2VDJ HSE 0.008235 0.42403 7.07071
184 1C0I FAD 0.01788 0.40112 7.07071
185 1C0I BE2 0.01788 0.40112 7.07071
186 3SIX GDP 0.003623 0.4005 7.07071
187 4AF5 CIT 0.0003185 0.47327 7.36842
188 4NAO AKG 0.002939 0.43781 7.40741
189 2PT9 2MH 0.009935 0.40067 7.40741
190 2Y6P CTP 0.004177 0.40276 7.69231
191 1O9U ADZ 0.0003215 0.50087 7.74411
192 4WBD CIT 0.0003892 0.48677 7.74411
193 1RYI GOA 0.01362 0.44099 7.74411
194 4WBD ADP 0.003411 0.43486 7.74411
195 2VAR AMP 0.001239 0.42294 7.74411
196 2VAR KDF 0.002733 0.40504 7.74411
197 2VAR KDG 0.00322 0.4024 7.74411
198 3O2K DST 0.007879 0.4015 7.74411
199 2OFD NGA 0.01098 0.40591 7.74648
200 3RF4 FUN 0.001677 0.42895 7.75862
201 4G28 0W8 0.005467 0.40298 7.84314
202 2YLD CMO 0.004767 0.42182 7.87402
203 4N7C AEF 0.006577 0.42188 7.95455
204 2VQ5 HBA 0.005501 0.42541 7.9602
205 2VQ5 LDP 0.029 0.40414 7.9602
206 1OLS TDP 0.006583 0.41767 8.08081
207 3DGB MUC 0.001496 0.41474 8.08081
208 1GPJ CIT 0.009463 0.40875 8.08081
209 3EW2 BTN 0.001402 0.42631 8.14815
210 3GM5 CIT 0.01437 0.40077 8.1761
211 1PL6 572 0.006228 0.40731 8.41751
212 3S9K CIT 0.000161 0.56111 8.47458
213 1JGS SAL 0.04871 0.40643 8.69565
214 1M5B BN1 0.003061 0.44016 8.74525
215 4COQ SAN 0.004761 0.42184 8.90688
216 1VDC FAD 0.00928 0.41425 9.00901
217 1V6A TRE 0.008285 0.40574 9.03614
218 1GSA ADP 0.002361 0.4382 9.09091
219 2W1A TSA 0.0005665 0.40737 9.09091
220 2JFV FLC 0.005565 0.41887 9.27835
221 2DWU DGL 0.001499 0.42517 9.42029
222 1XX4 BAM 0.008017 0.43191 9.57854
223 2BZ1 TAU 0.0004342 0.51806 9.69388
224 1ECM TSA 0.006336 0.40044 10.0917
225 1F1V DHY 0.00215 0.41898 10.101
226 1Y9Q MED 0.003114 0.42992 10.4167
227 3JQ3 ADP 0.0006455 0.43375 10.4377
228 3QDY A2G GAL 0.0001105 0.51262 10.4895
229 3QDT A2G GAL 0.0004163 0.48539 10.4895
230 3QDY CBS 0.01791 0.40201 10.4895
231 1KYV RBF 0.00124 0.40131 10.6918
232 1D6H COA 0.006857 0.41606 10.7744
233 1LYX PGA 0.002831 0.4 10.8871
234 2V5E SCR 0.02376 0.41557 10.8911
235 1I2B UPG 0.009285 0.41888 11.1111
236 1I2B USQ 0.009285 0.41888 11.1111
237 1I2B NAD 0.009285 0.41888 11.1111
238 3KYF 5GP 5GP 0.0002896 0.41219 11.2554
239 4M51 BEZ 0.009792 0.42046 11.4478
240 3FS8 ACO 0.0316 0.41028 11.7216
241 3FS8 TDR 0.04262 0.40024 11.7216
242 2IZ1 ATR 0.002999 0.43064 12.4579
243 4LO6 SIA GAL 0.01332 0.41092 12.7946
244 1OTH PAO 0.004146 0.41284 13.1313
245 5MX4 HPA 0.007265 0.45595 13.7339
246 4UUG PXG 0.01497 0.40049 14.8148
247 1ODJ GMP 0.00007972 0.48092 16.5957
248 3U40 ADN 0.000003745 0.53767 17.3554
249 1VHW ADN 0.000002512 0.52324 17.3913
250 1KC7 PPR 0.0000162 0.41665 18.1818
251 4IHQ ADP 0.00304 0.41305 18.1818
252 1NW4 IMH 0.0006775 0.49006 20.2899
253 1H2M OGA 0.01031 0.40711 21.1538
254 3KJQ B94 0.003567 0.40075 22.1053
255 1YAG ATP 0.001777 0.41477 22.4
256 4GO7 THR 0.002359 0.41225 23.5
257 4DA6 GA2 0.000000535 0.57538 28.4585
258 2AC7 ADN 0.000004006 0.56962 29.7872
259 1JE1 GMP 0.00000019 0.64408 30.9322
260 1Z34 2FD 0.0000003853 0.60888 31.4894
261 3BJE URA 0.000000000932 0.58622 35.0168
262 1A69 FMB 0.00000003677 0.64718 36.5546
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