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
Ligand no: 1; Ligand: ACQ; Similar ligands found: 387
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 AN2 0.769231 0.958904
15 AT4 0.769231 0.933333
16 M33 0.759494 0.932432
17 AMP 0.746667 0.944444
18 A 0.746667 0.944444
19 APR 0.740741 0.945205
20 AR6 0.740741 0.945205
21 ANP 0.73494 0.945946
22 AD9 0.731707 0.945946
23 AGS 0.731707 0.921053
24 SAP 0.731707 0.921053
25 A12 0.721519 0.986301
26 AP2 0.721519 0.986301
27 CA0 0.716049 0.92
28 ADX 0.716049 0.851852
29 50T 0.707317 0.932432
30 KG4 0.707317 0.92
31 HQG 0.701149 0.958904
32 PRX 0.698795 0.87013
33 ATF 0.697674 0.933333
34 ABM 0.696203 0.893333
35 45A 0.696203 0.893333
36 T99 0.694118 0.933333
37 TAT 0.694118 0.933333
38 A22 0.693182 0.958904
39 ADV 0.690476 0.959459
40 RBY 0.690476 0.959459
41 ADP MG 0.682927 0.917808
42 4TC 0.68 0.922078
43 ADQ 0.677778 0.92
44 SRA 0.670886 0.894737
45 APC MG 0.670588 0.918919
46 5AL 0.666667 0.906667
47 8LE 0.666667 0.871795
48 25L 0.659574 0.958904
49 A1R 0.659341 0.909091
50 A3R 0.659341 0.909091
51 AU1 0.654762 0.945946
52 8LH 0.651685 0.883117
53 SRP 0.651685 0.907895
54 ADP PO3 0.651163 0.917808
55 ATP MG 0.651163 0.917808
56 25A 0.648352 0.945205
57 OAD 0.645161 0.92
58 9X8 0.645161 0.896104
59 4AD 0.641304 0.921053
60 8LQ 0.637363 0.907895
61 00A 0.634409 0.860759
62 3OD 0.631579 0.92
63 BIS 0.631579 0.909091
64 5SV 0.630435 0.82716
65 OZV 0.630435 0.945205
66 OOB 0.630435 0.906667
67 8QN 0.630435 0.906667
68 AMO 0.623656 0.933333
69 PAJ 0.623656 0.8625
70 G5P 0.62 0.897436
71 MAP 0.619565 0.921053
72 AHX 0.617021 0.897436
73 DLL 0.617021 0.906667
74 PTJ 0.614583 0.873418
75 3UK 0.610526 0.894737
76 G3A 0.61 0.897436
77 7D3 0.607143 0.881579
78 SON 0.604651 0.933333
79 ALF ADP 0.604396 0.848101
80 ADP ALF 0.604396 0.848101
81 PR8 0.604167 0.851852
82 WAQ 0.604167 0.884615
83 B5V 0.604167 0.883117
84 LAD 0.604167 0.8625
85 2A5 0.602273 0.92
86 GAP 0.6 0.87013
87 GTA 0.598039 0.864198
88 FYA 0.597938 0.906667
89 ME8 0.597938 0.841463
90 NB8 0.597938 0.897436
91 1ZZ 0.597938 0.819277
92 TXA 0.597938 0.907895
93 VO4 ADP 0.597826 0.906667
94 ADP VO4 0.597826 0.906667
95 7D4 0.597701 0.881579
96 LMS 0.597561 0.807229
97 TXD 0.596154 0.884615
98 UP5 0.596154 0.896104
99 ATR 0.595506 0.944444
100 PAP 0.595506 0.958333
101 AFH 0.588235 0.886076
102 ADN 0.586667 0.821918
103 RAB 0.586667 0.821918
104 XYA 0.586667 0.821918
105 9SN 0.585859 0.85
106 DQV 0.582524 0.932432
107 NAX 0.580952 0.875
108 FA5 0.58 0.907895
109 B5Y 0.58 0.871795
110 B5M 0.58 0.871795
111 YAP 0.58 0.896104
112 ITT 0.579545 0.917808
113 A4P 0.579439 0.823529
114 9ZA 0.578947 0.884615
115 9ZD 0.578947 0.884615
116 ADP BMA 0.57732 0.894737
117 XAH 0.574257 0.841463
118 GA7 0.572816 0.907895
119 48N 0.571429 0.897436
120 JSQ 0.571429 0.921053
121 HFD 0.571429 0.921053
122 4UV 0.568627 0.871795
123 DAL AMP 0.568421 0.881579
124 DND 0.566038 0.907895
125 6V0 0.566038 0.873418
126 NXX 0.566038 0.907895
127 NAI 0.566038 0.884615
128 AOC 0.564706 0.8
129 LAQ 0.561905 0.819277
130 7D5 0.560976 0.855263
131 TXE 0.560748 0.884615
132 OMR 0.560748 0.831325
133 A2R 0.557895 0.958904
134 4UU 0.557692 0.871795
135 5AS 0.556818 0.761364
136 AP0 0.555556 0.873418
137 T5A 0.554545 0.843373
138 139 0.554545 0.851852
139 TAD 0.552381 0.910256
140 4UW 0.551402 0.839506
141 5N5 0.551282 0.797297
142 CNA 0.54955 0.907895
143 ATP A 0.54902 0.905405
144 ATP A A A 0.54902 0.905405
145 A3P 0.545455 0.944444
146 5CD 0.544304 0.783784
147 A4D 0.544304 0.797297
148 80F 0.54386 0.843373
149 6AD 0.542553 0.886076
150 YLP 0.542056 0.821429
151 NO7 0.541667 0.907895
152 UPA 0.541284 0.884615
153 ADJ 0.540541 0.831325
154 A A 0.54 0.918919
155 M2T 0.536585 0.716049
156 DZD 0.535088 0.910256
157 JB6 0.534653 0.884615
158 TYM 0.53211 0.907895
159 IOT 0.531532 0.833333
160 F2R 0.530973 0.865854
161 A3D 0.530435 0.894737
162 3AM 0.529412 0.90411
163 MYR AMP 0.529412 0.797619
164 AR6 AR6 0.528302 0.893333
165 7MD 0.528302 0.864198
166 A2P 0.52809 0.930556
167 YLC 0.527273 0.841463
168 YLB 0.527273 0.821429
169 PPS 0.526316 0.851852
170 COD 0.526316 0.813953
171 NAD 0.526316 0.906667
172 EP4 0.52439 0.734177
173 H1Q 0.521739 0.88
174 G5A 0.521277 0.781609
175 AV2 0.520833 0.893333
176 AHZ 0.518519 0.797619
177 DTA 0.518072 0.766234
178 3DH 0.517647 0.753247
179 7DD 0.516484 0.958333
180 3AT 0.515789 0.972222
181 NA7 0.514852 0.959459
182 YLA 0.513274 0.821429
183 MTA 0.511905 0.753247
184 AMP DBH 0.509434 0.87013
185 TYR AMP 0.509434 0.871795
186 AYB 0.508772 0.811765
187 IMO 0.505618 0.90411
188 DAT 0.505376 0.906667
189 A5A 0.505155 0.788235
190 TSB 0.50505 0.8
191 DTP 0.5 0.906667
192 7MC 0.5 0.843373
193 BTX 0.5 0.843373
194 V3L 0.5 0.945205
195 NAE 0.5 0.871795
196 S4M 0.5 0.670455
197 6MZ 0.5 0.905405
198 ARG AMP 0.5 0.831325
199 2AM 0.5 0.917808
200 LPA AMP 0.5 0.797619
201 6RE 0.5 0.7625
202 AVV 0.5 0.897436
203 SSA 0.5 0.802326
204 7DT 0.5 0.958333
205 EAD 0.495935 0.851852
206 NAQ 0.495868 0.85
207 BT5 0.495726 0.833333
208 GCP 0.494949 0.922078
209 VMS 0.494949 0.770115
210 54H 0.494949 0.770115
211 52H 0.494949 0.761364
212 MAO 0.494505 0.761905
213 ZID 0.491803 0.894737
214 M24 0.491667 0.829268
215 AF3 ADP 3PG 0.491071 0.839506
216 ARU 0.490196 0.839506
217 53H 0.49 0.761364
218 8X1 0.49 0.755556
219 5CA 0.49 0.802326
220 5X8 0.489362 0.766234
221 J7C 0.488889 0.772152
222 A3N 0.488889 0.766234
223 ZAS 0.488636 0.746835
224 OVE 0.483146 0.881579
225 P5A 0.480769 0.747253
226 NSS 0.480392 0.802326
227 DSZ 0.480392 0.802326
228 LSS 0.480392 0.764045
229 P1H 0.480315 0.831325
230 NDE 0.480315 0.907895
231 YLY 0.479339 0.811765
232 A3G 0.477778 0.802632
233 DSH 0.477778 0.728395
234 9K8 0.47619 0.698925
235 NVA LMS 0.475728 0.755556
236 G2P 0.475248 0.910256
237 G A A A 0.474576 0.85
238 AMP NAD 0.474576 0.881579
239 LQJ 0.472222 0.893333
240 LEU LMS 0.471154 0.755556
241 TXP 0.470085 0.897436
242 DDS 0.469388 0.855263
243 N0B 0.467742 0.821429
244 GJV 0.467391 0.753086
245 GSU 0.466667 0.781609
246 J4G 0.466667 0.921053
247 KAA 0.466667 0.755556
248 NJP 0.466102 0.921053
249 SA8 0.463918 0.710843
250 MHZ 0.463158 0.701149
251 RGT 0.462963 0.933333
252 NAJ PZO 0.46281 0.82716
253 5AD 0.4625 0.726027
254 71V 0.462366 0.884615
255 0WD 0.462185 0.897436
256 4TA 0.462185 0.809524
257 NDC 0.461538 0.85
258 NPW 0.461538 0.8875
259 FB0 0.461538 0.827586
260 NAJ PYZ 0.459677 0.788235
261 6C6 0.459184 0.883117
262 YSA 0.458716 0.781609
263 SFG 0.458333 0.753247
264 NZQ 0.457627 0.910256
265 PO4 PO4 A A A A PO4 0.457143 0.878378
266 7D7 0.45679 0.723684
267 128 0.45614 0.758621
268 SMM 0.455446 0.689655
269 FDA 0.454545 0.835294
270 6IA 0.454545 0.839506
271 GDP 0.454545 0.896104
272 SAM 0.454545 0.694118
273 ODP 0.453782 0.886076
274 A7D 0.452632 0.779221
275 A3S 0.452632 0.813333
276 12D 0.451327 0.767442
277 6FA 0.451128 0.843373
278 7C5 0.45045 0.797468
279 AAT 0.45 0.710843
280 A G 0.45 0.860759
281 8PZ 0.449541 0.802326
282 NDP 0.449153 0.897436
283 A5D 0.44898 0.766234
284 PGS 0.447917 0.860759
285 N6P 0.447619 0.890411
286 KOY 0.447368 0.782051
287 GGZ 0.446602 0.804878
288 U A G G 0.446281 0.860759
289 NEC 0.445652 0.727273
290 D5M 0.445652 0.88
291 DA 0.445652 0.88
292 2SA 0.445545 0.933333
293 B1U 0.445455 0.72043
294 SAH 0.444444 0.746835
295 FAS 0.444444 0.853659
296 FAD 0.444444 0.853659
297 SFD 0.444444 0.736842
298 SAI 0.444444 0.7375
299 A3T 0.443299 0.8
300 4YB 0.442478 0.764045
301 6K6 0.442308 0.905405
302 62F 0.442029 0.864198
303 GTP 0.441176 0.896104
304 S7M 0.441176 0.694118
305 AAM 0.44086 0.944444
306 Y3J 0.440476 0.706667
307 U A 0.439024 0.884615
308 C2R 0.438202 0.88
309 AMZ 0.438202 0.891892
310 XNP 0.438017 0.851852
311 EEM 0.435644 0.694118
312 APU 0.432203 0.871795
313 A U 0.432203 0.848101
314 FNK 0.431655 0.806818
315 HDV 0.431373 0.87013
316 AIR 0.430233 0.876712
317 N5O 0.430108 0.766234
318 GP3 0.43 0.897436
319 A A A 0.429907 0.906667
320 Z5A 0.429688 0.761364
321 GEK 0.428571 0.740741
322 FAY 0.428571 0.864198
323 NIA 0.428571 0.802469
324 WSA 0.42735 0.790698
325 NA0 0.426357 0.907895
326 RFL 0.425532 0.823529
327 ETB 0.424 0.835294
328 DCA 0.424 0.825581
329 NAP 0.421875 0.92
330 GNH 0.421569 0.884615
331 N5A 0.421053 0.74026
332 PUA 0.420635 0.8625
333 101 0.419355 0.855263
334 GNP 0.419048 0.873418
335 9GM 0.419048 0.873418
336 FA9 0.418919 0.865854
337 J7V 0.418605 0.813953
338 TAP 0.418605 0.884615
339 TM1 0.418182 0.755814
340 9BG 0.418033 0.873418
341 0T1 0.417323 0.825581
342 COA 0.417323 0.825581
343 A6D 0.416667 0.705882
344 V1N 0.415929 0.893333
345 649 0.415254 0.747253
346 7RP 0.414894 0.902778
347 9JJ 0.413793 0.841463
348 FCX 0.412214 0.797753
349 8Q2 0.411765 0.775281
350 0UM 0.411215 0.702381
351 7RA 0.410526 0.931507
352 FAI 0.410526 0.891892
353 G1R 0.409524 0.884615
354 ACK 0.408602 0.837838
355 QQY 0.408602 0.794872
356 P5F 0.408163 0.825581
357 1DG 0.407692 0.897436
358 AMX 0.407692 0.835294
359 CAO 0.407692 0.797753
360 COS 0.407692 0.806818
361 30N 0.407692 0.755319
362 DG1 0.407692 0.897436
363 62X 0.407407 0.670455
364 GDD 0.40708 0.8625
365 GDC 0.40708 0.8625
366 GKE 0.40708 0.8625
367 8BR 0.40625 0.883117
368 IDP 0.405941 0.894737
369 NVA 2AD 0.405941 0.7625
370 D3Y 0.40566 0.792208
371 GSP 0.40566 0.851852
372 SCO 0.40458 0.825581
373 CMX 0.40458 0.825581
374 5GP 0.40404 0.883117
375 G 0.40404 0.883117
376 MGP 0.403846 0.8625
377 K15 0.40367 0.686047
378 NHD 0.403226 0.881579
379 COK 0.402985 0.806818
380 F2N 0.402685 0.816092
381 3AD 0.402299 0.808219
382 S8M 0.401869 0.7625
383 FAM 0.401515 0.806818
384 ACO 0.401515 0.797753
385 2VA 0.4 0.779221
386 3NZ 0.4 0.78481
387 6G0 0.4 0.8625
Ligand no: 2; Ligand: TMF; Similar ligands found: 17
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 FOZ 0.428571 0.866667
9 9L9 0.415094 0.76
10 DHF 0.412281 0.824324
11 LYA 0.410714 0.714286
12 TLL 0.408 0.8125
13 DZF 0.405172 0.723684
14 C2F 0.403361 0.833333
15 DDF 0.401709 0.779221
16 21V 0.401709 0.779221
17 FFO 0.4 0.866667
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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