Receptor
PDB id Resolution Class Description Source Keywords
1JBW 1.85 Å EC: 6.3.2.17 FPGS-AMPPCP-FOLATE COMPLEX LACTOBACILLUS CASEI FPGS FOLATE AMPPCP TERNARY COMPLEX LIGASE
Ref.: FOLATE-BINDING TRIGGERS THE ACTIVATION OF FOLYLPOLYGLUTAMATE SYNTHETASE. J.MOL.BIOL. V. 310 1067 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACQ A:999;
 Valid;
 none;
 submit data
585.188 C11 H19 N5 O15 P4 c1nc(...
MG A:997;
A:998;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
TMF A:996;
 Valid;
 none;
 submit data
455.424 C20 H21 N7 O6 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JBW 1.85 Å EC: 6.3.2.17 FPGS-AMPPCP-FOLATE COMPLEX LACTOBACILLUS CASEI FPGS FOLATE AMPPCP TERNARY COMPLEX LIGASE
Ref.: FOLATE-BINDING TRIGGERS THE ACTIVATION OF FOLYLPOLYGLUTAMATE SYNTHETASE. J.MOL.BIOL. V. 310 1067 2001
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1JBV - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 1JBW - TMF C20 H21 N7 O6 c1cc(ccc1C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1JBV - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 1JBW - TMF C20 H21 N7 O6 c1cc(ccc1C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1JBV - ACP C11 H18 N5 O12 P3 c1nc(c2c(n....
2 1JBW - TMF C20 H21 N7 O6 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACQ; Similar ligands found: 414
No: Ligand ECFP6 Tc MDL keys Tc
1 ACQ 1 1
2 6YZ 0.909091 1
3 ACP 0.866667 1
4 APC 0.831169 0.986301
5 ADP 0.826667 0.972222
6 A2D 0.810811 0.945205
7 B4P 0.802632 0.945205
8 AP5 0.802632 0.945205
9 HEJ 0.794872 0.972222
10 ATP 0.794872 0.972222
11 BA3 0.789474 0.945205
12 AQP 0.78481 0.972222
13 5FA 0.78481 0.972222
14 AT4 0.769231 0.933333
15 AN2 0.769231 0.958904
16 M33 0.759494 0.932432
17 AMP 0.746667 0.944444
18 A 0.746667 0.944444
19 AR6 0.740741 0.945205
20 APR 0.740741 0.945205
21 ANP 0.73494 0.945946
22 AD9 0.731707 0.945946
23 AGS 0.731707 0.921053
24 AP2 0.721519 0.986301
25 A12 0.721519 0.986301
26 CA0 0.716049 0.92
27 ADX 0.716049 0.851852
28 50T 0.707317 0.932432
29 KG4 0.707317 0.92
30 HQG 0.701149 0.958904
31 PRX 0.698795 0.87013
32 ATF 0.697674 0.933333
33 45A 0.696203 0.893333
34 ABM 0.696203 0.893333
35 T99 0.694118 0.933333
36 TAT 0.694118 0.933333
37 A22 0.693182 0.958904
38 AMP MG 0.692308 0.90411
39 ADV 0.690476 0.959459
40 RBY 0.690476 0.959459
41 ADP MG 0.682927 0.917808
42 ADP BEF 0.682927 0.917808
43 4TC 0.68 0.922078
44 ADQ 0.677778 0.92
45 SRA 0.670886 0.894737
46 APC MG 0.670588 0.918919
47 5AL 0.666667 0.906667
48 8LE 0.666667 0.871795
49 25L 0.659574 0.958904
50 A3R 0.659341 0.909091
51 A1R 0.659341 0.909091
52 AU1 0.654762 0.945946
53 JNT 0.652174 0.945946
54 8LH 0.651685 0.883117
55 SRP 0.651685 0.907895
56 ATP MG 0.651163 0.917808
57 ADP PO3 0.651163 0.917808
58 25A 0.648352 0.945205
59 9X8 0.645161 0.896104
60 OAD 0.645161 0.92
61 4AD 0.641304 0.921053
62 8LQ 0.637363 0.907895
63 QA7 0.637363 0.871795
64 00A 0.634409 0.860759
65 BIS 0.631579 0.909091
66 3OD 0.631579 0.92
67 8QN 0.630435 0.906667
68 OZV 0.630435 0.945205
69 OOB 0.630435 0.906667
70 5SV 0.630435 0.82716
71 BEF ADP 0.625 0.893333
72 PAJ 0.623656 0.8625
73 AMO 0.623656 0.933333
74 G5P 0.62 0.897436
75 MAP 0.619565 0.921053
76 AHX 0.617021 0.897436
77 DLL 0.617021 0.906667
78 PTJ 0.614583 0.873418
79 KMQ 0.612245 0.907895
80 V2G 0.611111 0.897436
81 3UK 0.610526 0.894737
82 G3A 0.61 0.897436
83 7D3 0.607143 0.881579
84 SON 0.604651 0.933333
85 ALF ADP 0.604396 0.848101
86 ANP MG 0.604396 0.906667
87 VO4 ADP 0.604396 0.92
88 PR8 0.604167 0.851852
89 B5V 0.604167 0.883117
90 LAD 0.604167 0.8625
91 WAQ 0.604167 0.884615
92 2A5 0.602273 0.92
93 GAP 0.6 0.87013
94 GTA 0.598039 0.864198
95 1ZZ 0.597938 0.819277
96 FYA 0.597938 0.906667
97 TXA 0.597938 0.907895
98 ME8 0.597938 0.841463
99 NB8 0.597938 0.897436
100 7D4 0.597701 0.881579
101 LMS 0.597561 0.807229
102 UP5 0.596154 0.896104
103 TXD 0.596154 0.884615
104 PAP 0.595506 0.958333
105 ATR 0.595506 0.944444
106 AFH 0.588235 0.886076
107 ADN 0.586667 0.821918
108 RAB 0.586667 0.821918
109 XYA 0.586667 0.821918
110 9SN 0.585859 0.85
111 38V 0.582609 0.911392
112 DQV 0.582524 0.932432
113 NAX 0.580952 0.875
114 B5Y 0.58 0.871795
115 B5M 0.58 0.871795
116 FA5 0.58 0.907895
117 ITT 0.579545 0.917808
118 A4P 0.579439 0.823529
119 9ZA 0.578947 0.884615
120 9ZD 0.578947 0.884615
121 ADP BMA 0.57732 0.894737
122 XAH 0.574257 0.841463
123 GA7 0.572816 0.907895
124 48N 0.571429 0.897436
125 JSQ 0.571429 0.921053
126 HFD 0.571429 0.921053
127 4UV 0.568627 0.871795
128 DAL AMP 0.568421 0.881579
129 NAI 0.566038 0.884615
130 DND 0.566038 0.907895
131 6V0 0.566038 0.873418
132 AOC 0.564706 0.8
133 LAQ 0.561905 0.819277
134 7D5 0.560976 0.855263
135 TXE 0.560748 0.884615
136 OMR 0.560748 0.831325
137 A2R 0.557895 0.958904
138 4UU 0.557692 0.871795
139 5AS 0.556818 0.761364
140 L3W 0.555556 0.907895
141 AP0 0.555556 0.873418
142 T5A 0.554545 0.843373
143 139 0.554545 0.851852
144 TAD 0.552381 0.910256
145 4UW 0.551402 0.839506
146 5N5 0.551282 0.797297
147 CNA 0.54955 0.907895
148 ATP A 0.54902 0.905405
149 ATP A A A 0.54902 0.905405
150 A3P 0.545455 0.944444
151 5CD 0.544304 0.783784
152 A4D 0.544304 0.797297
153 80F 0.54386 0.843373
154 6AD 0.542553 0.886076
155 YLP 0.542056 0.821429
156 NO7 0.541667 0.907895
157 UPA 0.541284 0.884615
158 ADJ 0.540541 0.831325
159 M2T 0.536585 0.716049
160 DZD 0.535088 0.910256
161 JB6 0.534653 0.884615
162 TYM 0.53211 0.907895
163 IOT 0.531532 0.833333
164 F2R 0.530973 0.865854
165 A3D 0.530435 0.894737
166 3AM 0.529412 0.90411
167 MYR AMP 0.529412 0.797619
168 7MD 0.528302 0.864198
169 AR6 AR6 0.528302 0.893333
170 A2P 0.52809 0.930556
171 YLB 0.527273 0.821429
172 YLC 0.527273 0.841463
173 PPS 0.526316 0.851852
174 COD 0.526316 0.813953
175 NAD 0.526316 0.906667
176 EP4 0.52439 0.734177
177 CUU 0.521739 0.972222
178 H1Q 0.521739 0.88
179 G5A 0.521277 0.781609
180 AV2 0.520833 0.893333
181 AHZ 0.518519 0.797619
182 DTA 0.518072 0.766234
183 3DH 0.517647 0.753247
184 7DD 0.516484 0.958333
185 3AT 0.515789 0.972222
186 NA7 0.514852 0.959459
187 YLA 0.513274 0.821429
188 MTA 0.511905 0.753247
189 AMP DBH 0.509434 0.87013
190 AYB 0.508772 0.811765
191 IMO 0.505618 0.90411
192 DAT 0.505376 0.906667
193 O02 0.505263 0.947368
194 A5A 0.505155 0.788235
195 TSB 0.50505 0.8
196 7DT 0.5 0.958333
197 NAE 0.5 0.871795
198 6RE 0.5 0.7625
199 AVV 0.5 0.897436
200 7MC 0.5 0.843373
201 ARG AMP 0.5 0.831325
202 BTX 0.5 0.843373
203 LPA AMP 0.5 0.797619
204 SSA 0.5 0.802326
205 DTP 0.5 0.906667
206 V3L 0.5 0.945205
207 S4M 0.5 0.670455
208 6MZ 0.5 0.905405
209 2AM 0.5 0.917808
210 EAD 0.495935 0.851852
211 NAQ 0.495868 0.85
212 BT5 0.495726 0.833333
213 VMS 0.494949 0.770115
214 54H 0.494949 0.770115
215 52H 0.494949 0.761364
216 GCP 0.494949 0.922078
217 MAO 0.494505 0.761905
218 ZID 0.491803 0.894737
219 M24 0.491667 0.829268
220 ALF ADP 3PG 0.491071 0.839506
221 AF3 ADP 3PG 0.491071 0.839506
222 ARU 0.490196 0.839506
223 53H 0.49 0.761364
224 5CA 0.49 0.802326
225 8X1 0.49 0.755556
226 5X8 0.489362 0.766234
227 J7C 0.488889 0.772152
228 A3N 0.488889 0.766234
229 ZAS 0.488636 0.746835
230 D4F 0.487603 0.819277
231 NAD TDB 0.486726 0.893333
232 NAD IBO 0.486726 0.893333
233 OVE 0.483146 0.881579
234 P5A 0.480769 0.747253
235 NSS 0.480392 0.802326
236 LSS 0.480392 0.764045
237 DSZ 0.480392 0.802326
238 P1H 0.480315 0.831325
239 NDE 0.480315 0.907895
240 YLY 0.479339 0.811765
241 A3G 0.477778 0.802632
242 DSH 0.477778 0.728395
243 9K8 0.47619 0.698925
244 NVA LMS 0.475728 0.755556
245 G2P 0.475248 0.910256
246 AMP NAD 0.474576 0.881579
247 LQJ 0.472222 0.893333
248 LEU LMS 0.471154 0.733333
249 TXP 0.470085 0.897436
250 NWW 0.46988 0.739726
251 DDS 0.469388 0.855263
252 N0B 0.467742 0.821429
253 GJV 0.467391 0.753086
254 GSU 0.466667 0.781609
255 KAA 0.466667 0.755556
256 J4G 0.466667 0.921053
257 NJP 0.466102 0.921053
258 SA8 0.463918 0.710843
259 MHZ 0.463158 0.701149
260 RGT 0.462963 0.933333
261 K3K 0.462963 0.782051
262 NAJ PZO 0.46281 0.82716
263 5AD 0.4625 0.726027
264 71V 0.462366 0.884615
265 0WD 0.462185 0.897436
266 4TA 0.462185 0.809524
267 NDC 0.461538 0.85
268 FB0 0.461538 0.827586
269 NPW 0.461538 0.8875
270 NAJ PYZ 0.459677 0.788235
271 6C6 0.459184 0.883117
272 YSA 0.458716 0.781609
273 SFG 0.458333 0.753247
274 NZQ 0.457627 0.910256
275 PO4 PO4 A A A A PO4 0.457143 0.878378
276 7D7 0.45679 0.723684
277 128 0.45614 0.758621
278 SMM 0.455446 0.689655
279 FDA 0.454545 0.835294
280 GDP 0.454545 0.896104
281 SAM 0.454545 0.694118
282 6IA 0.454545 0.839506
283 ODP 0.453782 0.886076
284 A7D 0.452632 0.779221
285 A3S 0.452632 0.813333
286 12D 0.451327 0.767442
287 6FA 0.451128 0.843373
288 7C5 0.45045 0.797468
289 AAT 0.45 0.710843
290 8PZ 0.449541 0.802326
291 NDP 0.449153 0.897436
292 A5D 0.44898 0.766234
293 PGS 0.447917 0.860759
294 N6P 0.447619 0.890411
295 KOY 0.447368 0.782051
296 GGZ 0.446602 0.804878
297 D5M 0.445652 0.88
298 NEC 0.445652 0.727273
299 DA 0.445652 0.88
300 2SA 0.445545 0.933333
301 B1U 0.445455 0.72043
302 FAD 0.444444 0.853659
303 SAH 0.444444 0.746835
304 SAI 0.444444 0.7375
305 FAS 0.444444 0.853659
306 SFD 0.444444 0.736842
307 A3T 0.443299 0.8
308 4YB 0.442478 0.764045
309 6K6 0.442308 0.905405
310 62F 0.442029 0.864198
311 K3E 0.441441 0.772152
312 S7M 0.441176 0.694118
313 GTP 0.441176 0.896104
314 AAM 0.44086 0.944444
315 Y3J 0.440476 0.706667
316 AMZ 0.438202 0.891892
317 C2R 0.438202 0.88
318 XNP 0.438017 0.851852
319 QBQ 0.435644 0.883117
320 EEM 0.435644 0.694118
321 O05 0.435185 0.86747
322 K2H 0.433962 0.7375
323 NWQ 0.433333 0.72
324 K3H 0.432432 0.731707
325 APU 0.432203 0.871795
326 FNK 0.431655 0.806818
327 HDV 0.431373 0.87013
328 AIR 0.430233 0.876712
329 N5O 0.430108 0.766234
330 GP3 0.43 0.897436
331 Z5A 0.429688 0.761364
332 QXP 0.428571 0.767442
333 FAY 0.428571 0.864198
334 GEK 0.428571 0.740741
335 NIA 0.428571 0.802469
336 WSA 0.42735 0.790698
337 V47 0.427184 0.763158
338 NA0 0.426357 0.907895
339 RFL 0.425532 0.823529
340 ETB 0.424 0.835294
341 DCA 0.424 0.825581
342 K2R 0.422018 0.881579
343 NAP 0.421875 0.92
344 DZ4 0.421569 0.883117
345 GNH 0.421569 0.884615
346 N5A 0.421053 0.74026
347 PUA 0.420635 0.8625
348 K2W 0.419643 0.743902
349 101 0.419355 0.855263
350 GNP 0.419048 0.873418
351 9GM 0.419048 0.873418
352 FA9 0.418919 0.865854
353 TAP 0.418605 0.884615
354 J7V 0.418605 0.813953
355 TM1 0.418182 0.755814
356 9BG 0.418033 0.873418
357 0T1 0.417323 0.825581
358 COA 0.417323 0.825581
359 A6D 0.416667 0.705882
360 QXG 0.416667 0.758621
361 PLP AAD 0.416 0.717391
362 V1N 0.415929 0.893333
363 649 0.415254 0.747253
364 7RP 0.414894 0.902778
365 K38 0.414414 0.759494
366 9JJ 0.413793 0.841463
367 R2V 0.412844 0.767442
368 FCX 0.412214 0.797753
369 8Q2 0.411765 0.775281
370 CZF 0.411765 0.906667
371 KYB 0.411215 0.73494
372 0UM 0.411215 0.702381
373 KL2 0.411111 0.815789
374 7RA 0.410526 0.931507
375 FAI 0.410526 0.891892
376 G1R 0.409524 0.884615
377 ACK 0.408602 0.837838
378 QQY 0.408602 0.794872
379 P5F 0.408163 0.825581
380 1DG 0.407692 0.897436
381 COS 0.407692 0.806818
382 30N 0.407692 0.755319
383 CAO 0.407692 0.797753
384 DG1 0.407692 0.897436
385 AMX 0.407692 0.835294
386 62X 0.407407 0.670455
387 GDC 0.40708 0.8625
388 GDD 0.40708 0.8625
389 GKE 0.40708 0.8625
390 8BR 0.40625 0.883117
391 NVA 2AD 0.405941 0.7625
392 IDP 0.405941 0.894737
393 D3Y 0.40566 0.792208
394 GSP 0.40566 0.851852
395 KY2 0.40566 0.73494
396 SCO 0.40458 0.825581
397 CMX 0.40458 0.825581
398 G 0.40404 0.883117
399 5GP 0.40404 0.883117
400 FAJ 0.403974 0.833333
401 MGP 0.403846 0.8625
402 K15 0.40367 0.686047
403 NHD 0.403226 0.881579
404 COK 0.402985 0.806818
405 F2N 0.402685 0.816092
406 3AD 0.402299 0.808219
407 S8M 0.401869 0.7625
408 FAM 0.401515 0.806818
409 ACO 0.401515 0.797753
410 K2K 0.4 0.740741
411 3NZ 0.4 0.78481
412 Q34 0.4 0.678161
413 6G0 0.4 0.8625
414 2VA 0.4 0.779221
Ligand no: 2; Ligand: TMF; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 TMF 1 1
2 MHF 0.588785 0.96
3 MEF 0.550459 0.96
4 THF 0.518182 0.893333
5 FGD 0.445455 0.72
6 GUE 0.444444 0.92
7 FON 0.428571 0.866667
8 9L9 0.415094 0.76
9 DHF 0.412281 0.824324
10 LYA 0.410714 0.714286
11 TLL 0.408 0.8125
12 DZF 0.405172 0.723684
13 C2F 0.403361 0.833333
14 DDF 0.401709 0.779221
15 21V 0.401709 0.779221
16 FFO 0.4 0.866667
Similar Ligands (3D)
Ligand no: 1; Ligand: ACQ; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: TMF; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JBW; Ligand: TMF; 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: 1jbw.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1JBW; Ligand: ACQ; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 1jbw.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 6H5E ANP 7.71028
2 6H5E ANP 7.71028
3 1W78 ADP 45.9716
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