Receptor
PDB id Resolution Class Description Source Keywords
5FIT 2.3 Å EC: 3.6.1.29 FHIT-SUBSTRATE ANALOG HOMO SAPIENS HYDROLASE FRAGILE HISTIDINE TRIAD PROTEIN FHIT PUTATIVE TUMOR SUPPRESSOR HIT PROTEIN FAMILY HISTIDINE TRIAD PROTEIN FAMILY NUCLEOTIDYL HYDROLASE NUCLEOTIDYL TRANSFERASE
Ref.: STRUCTURE-BASED ANALYSIS OF CATALYSIS AND SUBSTRATE DEFINITION IN THE HIT PROTEIN FAMILY. SCIENCE V. 278 286 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AP2 A:200;
Valid;
none;
submit data
425.228 C11 H17 N5 O9 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FIT 2.3 Å EC: 3.6.1.29 FHIT-SUBSTRATE ANALOG HOMO SAPIENS HYDROLASE FRAGILE HISTIDINE TRIAD PROTEIN FHIT PUTATIVE TUMOR SUPPRESSOR HIT PROTEIN FAMILY HISTIDINE TRIAD PROTEIN FAMILY NUCLEOTIDYL HYDROLASE NUCLEOTIDYL TRANSFERASE
Ref.: STRUCTURE-BASED ANALYSIS OF CATALYSIS AND SUBSTRATE DEFINITION IN THE HIT PROTEIN FAMILY. SCIENCE V. 278 286 1997
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5FIT - AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
2 3FIT - FRU C6 H12 O6 C([C@@H]1[....
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 5FIT - AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
2 3FIT - FRU C6 H12 O6 C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5FIT - AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
2 3FIT - FRU C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AP2; Similar ligands found: 395
No: Ligand ECFP6 Tc MDL keys Tc
1 AP2 1 1
2 A12 1 1
3 APC 0.821918 1
4 ADV 0.810811 0.972973
5 RBY 0.810811 0.972973
6 A 0.808824 0.931507
7 AMP 0.808824 0.931507
8 ACP 0.808219 0.986301
9 ABM 0.774648 0.881579
10 A2D 0.774648 0.932432
11 45A 0.774648 0.881579
12 AMP MG 0.771429 0.891892
13 BA3 0.753425 0.932432
14 SRA 0.746479 0.883117
15 B4P 0.743243 0.932432
16 AP5 0.743243 0.932432
17 ADP 0.743243 0.958904
18 AT4 0.733333 0.921053
19 AN2 0.733333 0.945946
20 M33 0.723684 0.92
21 ADX 0.723684 0.841463
22 CA0 0.723684 0.907895
23 AU1 0.723684 0.933333
24 ACQ 0.721519 0.986301
25 HEJ 0.714286 0.958904
26 ATP 0.714286 0.958904
27 KG4 0.714286 0.907895
28 50T 0.714286 0.92
29 ADP BEF 0.710526 0.905405
30 ADP MG 0.710526 0.905405
31 5FA 0.705128 0.958904
32 PRX 0.705128 0.858974
33 APR 0.705128 0.932432
34 AR6 0.705128 0.932432
35 AQP 0.705128 0.958904
36 AD9 0.696203 0.933333
37 ADP PO3 0.696203 0.905405
38 ATP MG 0.696203 0.905405
39 APC MG 0.696203 0.932432
40 AGS 0.696203 0.909091
41 6YZ 0.695122 0.986301
42 SON 0.688312 0.946667
43 O02 0.6875 0.960526
44 ANP 0.679012 0.933333
45 TAT 0.679012 0.921053
46 GAP 0.679012 0.858974
47 T99 0.679012 0.921053
48 5AL 0.670732 0.894737
49 V2G 0.670732 0.886076
50 8LE 0.670732 0.860759
51 BEF ADP 0.666667 0.881579
52 ATF 0.662651 0.921053
53 LMS 0.662162 0.797619
54 SRP 0.654762 0.896104
55 8LH 0.654762 0.871795
56 9ZA 0.651163 0.873418
57 9ZD 0.651163 0.873418
58 HQG 0.647059 0.945946
59 AMO 0.643678 0.921053
60 4AD 0.643678 0.909091
61 VO4 ADP 0.642857 0.907895
62 ANP MG 0.642857 0.894737
63 ALF ADP 0.642857 0.8375
64 MAP 0.639535 0.909091
65 DAL AMP 0.639535 0.87013
66 8LQ 0.639535 0.896104
67 A22 0.639535 0.945946
68 QA7 0.639535 0.860759
69 RAB 0.632353 0.810811
70 ADN 0.632353 0.810811
71 XYA 0.632353 0.810811
72 OZV 0.632184 0.932432
73 OOB 0.632184 0.894737
74 8QN 0.632184 0.894737
75 5SV 0.632184 0.839506
76 25A 0.632184 0.932432
77 TAD 0.631579 0.923077
78 A3R 0.625 0.922078
79 A1R 0.625 0.922078
80 ADQ 0.625 0.907895
81 PAJ 0.625 0.851852
82 AOC 0.623377 0.789474
83 B5V 0.622222 0.871795
84 JNT 0.617977 0.933333
85 DLL 0.617977 0.894737
86 00A 0.617977 0.85
87 AHX 0.617977 0.886076
88 5N5 0.614286 0.786667
89 5AS 0.6125 0.752809
90 9X8 0.611111 0.884615
91 OAD 0.611111 0.907895
92 3UK 0.611111 0.883117
93 5CD 0.605634 0.773333
94 A4D 0.605634 0.786667
95 LAD 0.604396 0.875
96 PR8 0.604396 0.864198
97 WAQ 0.604396 0.897436
98 ME8 0.597826 0.831325
99 NB8 0.597826 0.886076
100 1ZZ 0.597826 0.831325
101 PTJ 0.597826 0.8625
102 BIS 0.597826 0.897436
103 TXA 0.597826 0.896104
104 FYA 0.597826 0.894737
105 3OD 0.597826 0.907895
106 M2T 0.594595 0.707317
107 ADP BMA 0.593407 0.883117
108 MYR AMP 0.591398 0.809524
109 25L 0.591398 0.945946
110 9SN 0.585106 0.839506
111 EP4 0.581081 0.725
112 O05 0.580645 0.879518
113 JB6 0.580645 0.873418
114 A3P 0.580247 0.931507
115 7D5 0.578947 0.868421
116 ATP A 0.578947 0.893333
117 B5M 0.578947 0.860759
118 KMQ 0.578947 0.896104
119 ATP A A A 0.578947 0.893333
120 FA5 0.578947 0.896104
121 B5Y 0.578947 0.860759
122 DTA 0.573333 0.779221
123 XAH 0.572917 0.853659
124 GA7 0.571429 0.896104
125 AFH 0.571429 0.875
126 3DH 0.571429 0.74359
127 H1Q 0.571429 0.868421
128 G5A 0.569767 0.772727
129 4TC 0.568627 0.910256
130 4UV 0.56701 0.860759
131 MTA 0.565789 0.74359
132 UP5 0.564356 0.884615
133 3AM 0.564103 0.891892
134 G3A 0.561224 0.886076
135 A2P 0.560976 0.917808
136 DZD 0.560748 0.923077
137 LAQ 0.56 0.831325
138 4UU 0.555556 0.860759
139 G5P 0.555556 0.886076
140 ARG AMP 0.555556 0.821429
141 LPA AMP 0.554455 0.809524
142 AMP DBH 0.55102 0.858974
143 A5A 0.550562 0.77907
144 6RE 0.55 0.753086
145 DQV 0.55 0.92
146 GTA 0.55 0.853659
147 TSB 0.549451 0.790698
148 NAX 0.54902 0.864198
149 4UW 0.54902 0.829268
150 S4M 0.548781 0.681818
151 AHZ 0.544554 0.788235
152 SSA 0.544444 0.793103
153 PAP 0.54023 0.945205
154 7MD 0.54 0.853659
155 AR6 AR6 0.54 0.881579
156 YLP 0.539216 0.833333
157 48N 0.539216 0.886076
158 52H 0.538462 0.752809
159 VMS 0.538462 0.761364
160 54H 0.538462 0.761364
161 ZAS 0.5375 0.7375
162 IMO 0.536585 0.891892
163 J7C 0.536585 0.7625
164 A3N 0.536585 0.75641
165 NAI 0.533981 0.873418
166 TXD 0.533981 0.873418
167 DND 0.533981 0.896104
168 6V0 0.533981 0.8625
169 5CA 0.532609 0.793103
170 8X1 0.532609 0.747253
171 53H 0.532609 0.752809
172 2AM 0.531646 0.905405
173 7D3 0.53012 0.894737
174 6MZ 0.53012 0.893333
175 TXE 0.528846 0.873418
176 AF3 ADP 3PG 0.528846 0.829268
177 OMR 0.528846 0.843373
178 ALF ADP 3PG 0.528846 0.829268
179 TYM 0.528846 0.896104
180 2A5 0.528736 0.907895
181 GP2 0.52809 0.923077
182 V3L 0.52809 0.932432
183 DSH 0.52439 0.740741
184 UPA 0.52381 0.873418
185 L3W 0.52381 0.896104
186 YLB 0.52381 0.833333
187 YLC 0.52381 0.853659
188 MAO 0.52381 0.77381
189 AP0 0.52381 0.8625
190 7D4 0.523256 0.894737
191 ATR 0.522727 0.931507
192 PPS 0.522222 0.841463
193 NSS 0.521277 0.793103
194 DSZ 0.521277 0.793103
195 LSS 0.521277 0.755556
196 P5A 0.520833 0.758242
197 NWW 0.52 0.72973
198 A4P 0.518868 0.813953
199 5X8 0.517241 0.75641
200 NYZ 0.516854 0.923077
201 NVA LMS 0.515789 0.747253
202 9K8 0.515464 0.691489
203 IOT 0.514019 0.845238
204 5AD 0.513889 0.716216
205 OVE 0.512195 0.87013
206 GJV 0.511905 0.743902
207 LEU LMS 0.510417 0.725275
208 NAD IBO 0.509434 0.881579
209 7MC 0.509434 0.833333
210 NAD TDB 0.509434 0.881579
211 ADJ 0.509259 0.843373
212 T5A 0.509259 0.855422
213 139 0.509259 0.864198
214 YLA 0.509259 0.833333
215 ITT 0.505747 0.905405
216 A2R 0.505376 0.945946
217 GSU 0.505155 0.772727
218 KAA 0.505155 0.766667
219 AYB 0.504587 0.823529
220 CNA 0.504587 0.896104
221 F2R 0.5 0.855422
222 38V 0.5 0.924051
223 6C6 0.5 0.896104
224 SFG 0.5 0.766234
225 BTX 0.495495 0.855422
226 NAD 0.495495 0.894737
227 COD 0.495495 0.825581
228 AMP NAD 0.495495 0.87013
229 4TA 0.495495 0.821429
230 YSA 0.49505 0.772727
231 SMM 0.494624 0.701149
232 SAM 0.494505 0.705882
233 A7D 0.494253 0.792208
234 BT5 0.491071 0.845238
235 SA8 0.488889 0.722892
236 A5D 0.488889 0.779221
237 MHZ 0.488636 0.712644
238 71V 0.488372 0.873418
239 A3G 0.488095 0.792208
240 M24 0.486957 0.819277
241 Y3J 0.486842 0.697368
242 80F 0.486726 0.833333
243 A3D 0.486726 0.883117
244 7D7 0.486486 0.736842
245 8PZ 0.485149 0.793103
246 HFD 0.483516 0.909091
247 SAH 0.483516 0.759494
248 JSQ 0.483516 0.909091
249 SAI 0.483516 0.75
250 CUU 0.483146 0.958904
251 B1U 0.480392 0.712766
252 PO4 PO4 A A A A PO4 0.479592 0.866667
253 S7M 0.478723 0.705882
254 6IA 0.478261 0.829268
255 3AT 0.478261 0.958904
256 J4G 0.474747 0.909091
257 YLY 0.474138 0.823529
258 EEM 0.473118 0.705882
259 6AD 0.473118 0.875
260 PGS 0.47191 0.85
261 7C5 0.471154 0.7875
262 DA 0.470588 0.893333
263 D5M 0.470588 0.893333
264 K3K 0.470588 0.772152
265 NEC 0.470588 0.717949
266 NAE 0.470085 0.860759
267 D4F 0.470085 0.809524
268 NIA 0.46988 0.792683
269 NAJ PZO 0.469565 0.817073
270 2SA 0.468085 0.921053
271 AV2 0.468085 0.881579
272 KOY 0.46729 0.772152
273 NAQ 0.466102 0.839506
274 AAM 0.465116 0.931507
275 NA7 0.464646 0.972973
276 GEK 0.463918 0.753086
277 QXP 0.463918 0.758621
278 AMZ 0.463415 0.88
279 C2R 0.463415 0.868421
280 V47 0.463158 0.753247
281 4YB 0.462264 0.755556
282 ZID 0.462185 0.883117
283 N0B 0.462185 0.833333
284 3AD 0.461538 0.797297
285 K3E 0.461538 0.7625
286 A3S 0.460674 0.802632
287 101 0.458824 0.868421
288 WSA 0.458716 0.781609
289 NO7 0.458333 0.896104
290 Z5A 0.458333 0.772727
291 NWQ 0.457831 0.710526
292 AAT 0.457447 0.722892
293 AIR 0.455696 0.864865
294 EAD 0.454545 0.841463
295 ARU 0.454545 0.829268
296 NAJ PYZ 0.453782 0.77907
297 GGZ 0.453608 0.795181
298 N5O 0.453488 0.75641
299 LQJ 0.451923 0.881579
300 DAT 0.450549 0.92
301 A3T 0.450549 0.789474
302 A6D 0.45 0.717647
303 QXG 0.45 0.75
304 6K6 0.44898 0.893333
305 AVV 0.44898 0.910256
306 DTP 0.446809 0.92
307 R2V 0.445545 0.758621
308 649 0.445455 0.758242
309 0UM 0.444444 0.714286
310 N5A 0.443182 0.730769
311 8BR 0.443182 0.871795
312 8Q2 0.441441 0.766667
313 NDE 0.44 0.896104
314 62X 0.44 0.681818
315 P1H 0.44 0.821429
316 K2H 0.44 0.728395
317 N6P 0.44 0.878378
318 KY2 0.438776 0.746988
319 G2P 0.438776 0.923077
320 K15 0.435644 0.697674
321 S8M 0.434343 0.775
322 V1N 0.433962 0.881579
323 KL2 0.433735 0.805195
324 FB0 0.433071 0.83908
325 NDC 0.433071 0.8625
326 PLP AAD 0.432203 0.728261
327 7RA 0.431818 0.918919
328 AS 0.431818 0.848101
329 K2K 0.431373 0.753086
330 ACK 0.430233 0.826667
331 QQY 0.430233 0.78481
332 KYB 0.43 0.746988
333 CC5 0.428571 0.808219
334 GCP 0.428571 0.910256
335 SXZ 0.427184 0.72619
336 K2R 0.427184 0.87013
337 EO7 0.426966 0.761364
338 FDA 0.426357 0.825581
339 K2W 0.424528 0.756098
340 6FA 0.423077 0.833333
341 KB1 0.423077 0.714286
342 KY5 0.423077 0.740741
343 TM1 0.423077 0.747126
344 NJP 0.422414 0.909091
345 2BA 0.422222 0.878378
346 CMP 0.422222 0.864865
347 7RP 0.420455 0.890411
348 2VA 0.419355 0.769231
349 K38 0.419048 0.75
350 0WD 0.418803 0.886076
351 QQX 0.418605 0.775
352 KY8 0.417476 0.743902
353 NPW 0.417391 0.876543
354 FAD 0.416667 0.843373
355 SFD 0.416667 0.729167
356 FAS 0.416667 0.843373
357 DDS 0.416667 0.868421
358 NX8 0.416667 0.731707
359 RMB 0.41573 0.837838
360 SP1 0.413793 0.810127
361 1RB 0.413793 0.849315
362 RP1 0.413793 0.810127
363 7DD 0.413043 0.945205
364 ANZ 0.412844 0.771084
365 DZ4 0.412371 0.896104
366 APU 0.412281 0.860759
367 FAY 0.411765 0.853659
368 KYE 0.411215 0.729412
369 K3H 0.411215 0.722892
370 NVA 2AD 0.410526 0.753086
371 ODP 0.410256 0.875
372 D3Y 0.41 0.782051
373 KXW 0.409091 0.722892
374 5GP 0.408602 0.871795
375 G 0.408602 0.871795
376 SLU 0.408333 0.744444
377 3L1 0.407407 0.789474
378 3D1 0.407407 0.789474
379 SO8 0.40625 0.759494
380 VRT 0.40625 0.7625
381 NDP 0.405172 0.886076
382 FNK 0.404412 0.797753
383 62F 0.404412 0.853659
384 3NZ 0.403846 0.775
385 26A 0.402439 0.734177
386 2FA 0.402439 0.782051
387 RGT 0.401869 0.921053
388 OZP 0.401786 0.743902
389 NZQ 0.401709 0.898734
390 TXP 0.401709 0.886076
391 7DT 0.4 0.945205
392 FAI 0.4 0.88
393 P2P 0.4 0.866667
394 NWZ 0.4 0.719512
395 NAD BBN 0.4 0.811765
Similar Ligands (3D)
Ligand no: 1; Ligand: AP2; Similar ligands found: 18
No: Ligand Similarity coefficient
1 GDP 0.9265
2 UDP 0.9215
3 IDP 0.9200
4 CDP 0.9182
5 M7G 0.9114
6 TYD 0.9086
7 GNH 0.8925
8 IRP 0.8791
9 IMP 0.8789
10 IMU 0.8775
11 GCQ 0.8773
12 DGI 0.8763
13 FMP 0.8744
14 44P 0.8740
15 DUN 0.8702
16 MGT 0.8634
17 8GD 0.8604
18 7XL 0.8551
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FIT; Ligand: AP2; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 5fit.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1AV5 AP2 28.5714
2 5RHN 8BR 29.5652
3 3N1S 5GP 31.9328
4 3N1S 5GP 31.9328
5 3N1S 5GP 31.9328
6 3N1S 5GP 31.9328
7 3N1S 5GP 31.9328
8 3N1S 5GP 31.9328
9 3N1S 5GP 31.9328
10 3N1S 5GP 31.9328
Pocket No.: 2; Query (leader) PDB : 5FIT; Ligand: AP2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5fit.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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