Receptor
PDB id Resolution Class Description Source Keywords
3UPY 1.8 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE BRUCELLA ABORTUS ENZYME CATALYZING COMMITTED STEP OF THE METHYLERYTHRITOL 4-PHOSPHATE PATHWAY. BRUCELLA MELITENSIS BIOVAR ABORTUS 230ORGANISM_TAXID: 359391 ROSSMANN FOLD OXIDOREDUCTASE NADPH BINDING
Ref.: CRYSTAL STRUCTURE OF BRUCELLA ABORTUS DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERASE-LIKE (DR INVOLVED IN ISOPRENOID BIOSYNTHESIS. J.BIOL.CHEM. V. 287 15803 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FOM A:447;
 Valid;
 none;
 ic50 = 2.39 uM
183.1 C4 H10 N O5 P C(CN(...
MG A:446;
B:446;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3UPY 1.8 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF THE BRUCELLA ABORTUS ENZYME CATALYZING COMMITTED STEP OF THE METHYLERYTHRITOL 4-PHOSPHATE PATHWAY. BRUCELLA MELITENSIS BIOVAR ABORTUS 230ORGANISM_TAXID: 359391 ROSSMANN FOLD OXIDOREDUCTASE NADPH BINDING
Ref.: CRYSTAL STRUCTURE OF BRUCELLA ABORTUS DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERASE-LIKE (DR INVOLVED IN ISOPRENOID BIOSYNTHESIS. J.BIOL.CHEM. V. 287 15803 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 3UPY ic50 = 2.39 uM FOM C4 H10 N O5 P C(CN(C=O)O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 3UPY ic50 = 2.39 uM FOM C4 H10 N O5 P C(CN(C=O)O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3UPY ic50 = 2.39 uM FOM C4 H10 N O5 P C(CN(C=O)O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FOM; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 FOM 1 1
2 129 0.566667 0.904762
3 F98 0.432432 0.888889
Similar Ligands (3D)
Ligand no: 1; Ligand: FOM; Similar ligands found: 383
No: Ligand Similarity coefficient
1 DHM 0.9761
2 QFJ 0.9689
3 E4P 0.9643
4 CHH 0.9586
5 GPF 0.9559
6 GPJ 0.9559
7 KPA 0.9533
8 DER 0.9508
9 9GB 0.9505
10 AT3 0.9481
11 G3P 0.9480
12 2JJ 0.9460
13 HMS 0.9459
14 4TP 0.9444
15 4LR 0.9443
16 LUQ 0.9438
17 LX1 0.9414
18 IP8 0.9402
19 BCH 0.9393
20 13P 0.9382
21 PC 0.9356
22 CCD 0.9344
23 RP3 0.9330
24 ACH 0.9323
25 1X4 0.9318
26 RTK 0.9317
27 MF3 0.9304
28 650 0.9300
29 3PG 0.9293
30 Q9Z 0.9291
31 KPC 0.9289
32 7BC 0.9277
33 CCE 0.9273
34 152 0.9267
35 MSL 0.9253
36 SEP 0.9244
37 5OY 0.9242
38 1HS 0.9236
39 G3H 0.9236
40 SG3 0.9235
41 HBU 0.9234
42 3YP 0.9230
43 DXP 0.9230
44 PGH 0.9225
45 OSE 0.9222
46 DIR 0.9220
47 DZA 0.9219
48 AHN 0.9217
49 HG3 0.9200
50 ENW 0.9191
51 OOG 0.9191
52 5DL 0.9188
53 1GP 0.9185
54 5LD 0.9182
55 0L1 0.9173
56 DEZ 0.9169
57 GUA 0.9168
58 RUJ 0.9166
59 AG2 0.9160
60 MES 0.9159
61 3S5 0.9157
62 DAR 0.9151
63 PSE 0.9149
64 Q06 0.9147
65 GLU 0.9139
66 11C 0.9138
67 4TB 0.9135
68 TZP 0.9134
69 LTL 0.9131
70 NSB 0.9129
71 GRQ 0.9128
72 1PS 0.9117
73 GWM 0.9113
74 HGA 0.9113
75 64Z 0.9112
76 N6C 0.9111
77 JFM 0.9108
78 AFS 0.9107
79 XRX 0.9107
80 5XA 0.9102
81 NNH 0.9093
82 HPV 0.9089
83 MLY 0.9088
84 AKG 0.9088
85 GVM 0.9087
86 MHO 0.9082
87 GLO 0.9080
88 LXP 0.9073
89 ENV 0.9067
90 AOS 0.9067
91 8EW 0.9067
92 NM3 0.9067
93 SHV 0.9065
94 S7A 0.9065
95 7UC 0.9062
96 NLP 0.9060
97 UN1 0.9060
98 MVH 0.9056
99 KQY 0.9052
100 CCU 0.9045
101 PJL 0.9044
102 0CG 0.9042
103 API 0.9041
104 0VT 0.9041
105 CYX 0.9038
106 6JN 0.9035
107 OGA 0.9035
108 OCA 0.9030
109 PEP 0.9029
110 RES 0.9029
111 BHH 0.9025
112 7OD 0.9024
113 MHN 0.9022
114 8SZ 0.9016
115 NF3 0.9016
116 9J3 0.9013
117 B85 0.9013
118 Q04 0.9009
119 S2G 0.9008
120 URP 0.9005
121 GLN 0.9005
122 9ON 0.8999
123 E79 0.8998
124 IAR 0.8997
125 ARG 0.8997
126 SME 0.8997
127 1SH 0.8996
128 HPN 0.8995
129 RP5 0.8995
130 MZT 0.8993
131 DI6 0.8993
132 BL0 0.8990
133 FF3 0.8985
134 ACA 0.8980
135 SYC 0.8979
136 TX4 0.8969
137 ONL 0.8969
138 011 0.8966
139 LVD 0.8966
140 PML 0.8963
141 HPP 0.8962
142 9X6 0.8961
143 UA5 0.8958
144 M3L 0.8956
145 GVA 0.8954
146 GP9 0.8954
147 FOC 0.8945
148 OEG 0.8945
149 ATX 0.8944
150 M3P 0.8942
151 DGL 0.8941
152 2IT 0.8941
153 ZGL 0.8937
154 HCI 0.8934
155 A5P 0.8933
156 N9J 0.8932
157 S8V 0.8931
158 KMH 0.8931
159 URO 0.8928
160 ONH 0.8919
161 S0W 0.8917
162 GGL 0.8910
163 LYS 0.8907
164 HC4 0.8907
165 2HG 0.8906
166 ENO 0.8906
167 BHU 0.8902
168 449 0.8901
169 7C3 0.8901
170 ABF 0.8901
171 5RP 0.8900
172 MTL 0.8899
173 GGB 0.8898
174 1SA 0.8895
175 ILO 0.8895
176 6HN 0.8895
177 HIS 0.8894
178 PHE 0.8894
179 PO6 0.8889
180 REL 0.8889
181 QMP 0.8888
182 26P 0.8887
183 URQ 0.8887
184 DLT 0.8886
185 DGN 0.8886
186 88L 0.8885
187 3BU 0.8881
188 5XB 0.8878
189 3OL 0.8877
190 Q02 0.8876
191 TEG 0.8869
192 CIR 0.8869
193 TYR 0.8864
194 A3M 0.8864
195 NM2 0.8862
196 TCA 0.8862
197 HIC 0.8861
198 58X 0.8860
199 JX7 0.8859
200 HTX 0.8858
201 PLU 0.8858
202 3HG 0.8855
203 4NP 0.8853
204 TYL 0.8851
205 SOR 0.8849
206 HL5 0.8848
207 R5P 0.8846
208 6XA 0.8844
209 CXP 0.8844
210 2FM 0.8843
211 LPK 0.8841
212 3LR 0.8837
213 Q03 0.8836
214 MLZ 0.8836
215 EXY 0.8835
216 XOG 0.8834
217 8U3 0.8832
218 LYN 0.8828
219 PMF 0.8828
220 MPH 0.8828
221 PBA 0.8823
222 OHJ 0.8822
223 DLY 0.8821
224 KDG 0.8821
225 6NA 0.8819
226 TIH 0.8818
227 TAG 0.8812
228 DX5 0.8807
229 AE3 0.8803
230 DE5 0.8803
231 HDL 0.8802
232 XIZ 0.8802
233 2NP 0.8800
234 EHM 0.8799
235 FK8 0.8798
236 PH3 0.8798
237 QDK 0.8797
238 NWH 0.8793
239 SSB 0.8791
240 NTU 0.8791
241 NSD 0.8788
242 ORN 0.8788
243 ALA ALA 0.8788
244 AL0 0.8786
245 KVV 0.8786
246 HSX 0.8785
247 PRO GLY 0.8784
248 HSO 0.8784
249 MAH 0.8783
250 L14 0.8781
251 X1R 0.8776
252 AMH 0.8776
253 MEQ 0.8776
254 5SP 0.8776
255 DXG 0.8774
256 AEG 0.8773
257 PPY 0.8768
258 TPO 0.8764
259 DHI 0.8764
260 NPI 0.8764
261 PPT 0.8763
262 1L5 0.8762
263 TSU 0.8761
264 AHC 0.8761
265 HHI 0.8760
266 98J 0.8759
267 TYE 0.8754
268 XRS 0.8751
269 HDH 0.8751
270 SD4 0.8750
271 RNS 0.8747
272 M45 0.8745
273 FUD 0.8744
274 CLT 0.8744
275 GLR 0.8743
276 KNA 0.8742
277 GLY GLY GLY 0.8742
278 HPS 0.8740
279 OC9 0.8738
280 NFA 0.8734
281 4NS 0.8733
282 HHH 0.8733
283 DAL DAL 0.8730
284 NMH 0.8728
285 M6H 0.8725
286 3QM 0.8723
287 4HP 0.8722
288 IVL 0.8721
289 DTY 0.8717
290 49F 0.8716
291 XUL 0.8716
292 SAN 0.8715
293 O45 0.8714
294 GLY GLY 0.8712
295 DPN 0.8712
296 K6V 0.8709
297 Q07 0.8709
298 IXW 0.8708
299 PMV 0.8708
300 RNT 0.8708
301 P22 0.8707
302 SYM 0.8707
303 GCO 0.8706
304 2BX 0.8701
305 AZM 0.8700
306 2FT 0.8699
307 LLH 0.8699
308 LSQ 0.8698
309 LNO 0.8698
310 1BN 0.8695
311 3SL 0.8695
312 AEF 0.8694
313 M4S 0.8694
314 C82 0.8694
315 XLS 0.8690
316 AAS 0.8689
317 FCR 0.8689
318 8GL 0.8688
319 FIX 0.8684
320 HPL 0.8683
321 HF2 0.8682
322 EVF 0.8681
323 EOU 0.8679
324 173 0.8678
325 PG0 0.8677
326 NLE 0.8675
327 I38 0.8674
328 3PO 0.8673
329 HFA 0.8672
330 P81 0.8672
331 SOL 0.8670
332 8OZ 0.8669
333 CUW 0.8666
334 A5E 0.8666
335 4LV 0.8663
336 R2P 0.8662
337 MP5 0.8661
338 ZZU 0.8661
339 MET 0.8660
340 OKG 0.8652
341 P80 0.8652
342 PNP 0.8650
343 4JC 0.8647
344 YPN 0.8646
345 FBS 0.8644
346 4J8 0.8643
347 FHC 0.8642
348 AOT 0.8639
349 16D 0.8632
350 K7M 0.8632
351 FB6 0.8630
352 41K 0.8620
353 SMN 0.8619
354 HNL 0.8614
355 HNK 0.8614
356 PPR 0.8608
357 CPZ 0.8605
358 TZM 0.8604
359 SPD 0.8602
360 9RW 0.8599
361 C5A 0.8597
362 HYA 0.8591
363 HL4 0.8585
364 5FX 0.8583
365 0HN 0.8578
366 M5E 0.8578
367 MSR 0.8574
368 MAJ 0.8571
369 RMN 0.8566
370 KTA 0.8562
371 AES 0.8559
372 LFC 0.8556
373 AMS 0.8555
374 DAV 0.8551
375 3QO 0.8546
376 VKC 0.8542
377 9RH 0.8535
378 SLZ 0.8530
379 YZM 0.8528
380 PIM 0.8525
381 FBF 0.8521
382 BNF 0.8521
383 5KJ 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UPY; Ligand: FOM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3upy.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback