Receptor
PDB id Resolution Class Description Source Keywords
4Y4L 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF YEAST THI4-C205S SACCHAROMYCES CEREVISIAE (STRAIN ATCC S288C) BIOSYNTHETIC PROTEIN
Ref.: STRUCTURAL BASIS FOR IRON-MEDIATED SULFUR TRANSFER ARCHAEL AND YEAST THIAZOLE SYNTHASES. BIOCHEMISTRY V. 55 1826 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
48N A:401;
B:401;
D:401;
C:401;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
598.352 C17 H24 N6 O14 P2 C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FPZ 1.82 Å NON-ENZYME: OTHER SACCHAROMYCES CEREVISIAE THI4P IS A SUICIDE THIAMIN THIAZOLE SACCHAROMYCES CEREVISIAE THIAZOLE BIOSYNTHETIC ENZYME IN YEAST FAD MITOCHONDRION NTHIAMINE BIOSYNTHESIS TRANSIT PEPTIDE BIOSYNTHETIC PROTEI
Ref.: SACCHAROMYCES CEREVISIAE THI4P IS A SUICIDE THIAMIN THIAZOLE SYNTHASE. NATURE V. 478 542 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4Y4L - 48N C17 H24 N6 O14 P2 C[C@@H](C(....
2 3FPZ - AHZ C17 H19 N6 O12 P2 S Cc1c(sc(n1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4Y4L - 48N C17 H24 N6 O14 P2 C[C@@H](C(....
2 3FPZ - AHZ C17 H19 N6 O12 P2 S Cc1c(sc(n1....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 1RP0 - AHZ C17 H19 N6 O12 P2 S Cc1c(sc(n1....
2 4Y4L - 48N C17 H24 N6 O14 P2 C[C@@H](C(....
3 3FPZ - AHZ C17 H19 N6 O12 P2 S Cc1c(sc(n1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 48N; Similar ligands found: 361
No: Ligand ECFP6 Tc MDL keys Tc
1 48N 1 1
2 A2D 0.666667 0.896104
3 BA3 0.635417 0.896104
4 JNT 0.632075 0.897436
5 AP5 0.628866 0.896104
6 B4P 0.628866 0.896104
7 AR6 0.62 0.921053
8 APR 0.62 0.921053
9 QA7 0.619048 0.898734
10 M33 0.616162 0.909091
11 TXA 0.614679 0.935065
12 8QN 0.613208 0.934211
13 ADP 0.612245 0.896104
14 5AL 0.61165 0.934211
15 HEJ 0.61 0.896104
16 KG4 0.61 0.922078
17 ATP 0.61 0.896104
18 AN2 0.606061 0.884615
19 AT4 0.606061 0.8625
20 AQP 0.60396 0.896104
21 5FA 0.60396 0.896104
22 8LQ 0.603774 0.935065
23 8LH 0.6 0.910256
24 CA0 0.6 0.922078
25 AD9 0.598039 0.873418
26 AGS 0.598039 0.851852
27 OAD 0.59633 0.947368
28 ACP 0.594059 0.897436
29 A22 0.588785 0.884615
30 3OD 0.585586 0.947368
31 9X8 0.581818 0.898734
32 45A 0.581633 0.871795
33 ABM 0.581633 0.871795
34 8LE 0.580952 0.898734
35 HQG 0.579439 0.909091
36 PAJ 0.577982 0.888889
37 A3R 0.577982 0.864198
38 PRX 0.572816 0.85
39 ACQ 0.571429 0.897436
40 ANP 0.571429 0.873418
41 SRP 0.570093 0.910256
42 ADX 0.568627 0.811765
43 A 0.56701 0.87013
44 AMP 0.56701 0.87013
45 4AD 0.563636 0.923077
46 AMO 0.563636 0.935065
47 A1R 0.563636 0.864198
48 50T 0.563107 0.860759
49 ATF 0.560748 0.8625
50 AHX 0.558559 0.876543
51 PTJ 0.557522 0.876543
52 KMQ 0.556522 0.910256
53 6YZ 0.555556 0.897436
54 V2G 0.551402 0.876543
55 ADQ 0.54955 0.897436
56 L3W 0.54918 0.886076
57 DQV 0.546219 0.909091
58 AMP MG 0.545455 0.857143
59 DAL AMP 0.545455 0.909091
60 TXD 0.545455 0.864198
61 00A 0.544643 0.864198
62 NB8 0.54386 0.9
63 ME8 0.54386 0.86747
64 B5Y 0.543103 0.898734
65 TXE 0.540984 0.864198
66 9ZA 0.540541 0.8875
67 9ZD 0.540541 0.8875
68 OOB 0.540541 0.909091
69 F2R 0.539683 0.891566
70 A12 0.539216 0.886076
71 AP2 0.539216 0.886076
72 AFH 0.537815 0.865854
73 AP0 0.536585 0.853659
74 COD 0.535433 0.818182
75 LAD 0.535088 0.865854
76 B5V 0.535088 0.886076
77 WAQ 0.535088 0.8875
78 6V0 0.532787 0.853659
79 DND 0.532787 0.910256
80 TSB 0.531532 0.804598
81 DLL 0.530973 0.909091
82 BIS 0.530435 0.841463
83 FYA 0.530435 0.860759
84 1ZZ 0.530435 0.86747
85 SRA 0.53 0.82716
86 B5M 0.529915 0.898734
87 ADP BEF 0.528846 0.87013
88 SON 0.528846 0.910256
89 ADP MG 0.528846 0.87013
90 OMR 0.528455 0.879518
91 APC 0.528302 0.886076
92 T99 0.527778 0.8625
93 TAT 0.527778 0.8625
94 5SV 0.526786 0.831325
95 3UK 0.526316 0.897436
96 25L 0.525862 0.884615
97 XAH 0.525424 0.823529
98 GA7 0.525 0.886076
99 ADJ 0.52381 0.813953
100 AU1 0.52381 0.873418
101 PR8 0.521739 0.855422
102 GTA 0.520661 0.890244
103 NAI 0.520325 0.864198
104 NAX 0.520325 0.855422
105 ANP MG 0.518182 0.860759
106 FA5 0.516949 0.910256
107 GAP 0.513761 0.873418
108 OZV 0.513274 0.896104
109 25A 0.513274 0.871795
110 YLC 0.512 0.86747
111 ADP PO3 0.509259 0.87013
112 APC MG 0.509259 0.848101
113 ATP MG 0.509259 0.87013
114 RBY 0.509259 0.910256
115 ADV 0.509259 0.910256
116 9SN 0.508475 0.853659
117 4UV 0.508333 0.875
118 CNA 0.507812 0.886076
119 FB0 0.507143 0.811111
120 BEF ADP 0.504587 0.848101
121 A5A 0.504505 0.793103
122 G3A 0.504132 0.9
123 LAQ 0.504065 0.823529
124 ALF ADP 3PG 0.504 0.843373
125 80F 0.503817 0.847059
126 4UU 0.5 0.875
127 YLP 0.5 0.869048
128 G5P 0.5 0.9
129 NAQ 0.496296 0.853659
130 UP5 0.496 0.875
131 4UW 0.496 0.888889
132 52H 0.495575 0.766667
133 VMS 0.495575 0.775281
134 54H 0.495575 0.775281
135 AF3 ADP 3PG 0.492063 0.843373
136 NVA LMS 0.491379 0.76087
137 MAP 0.491228 0.851852
138 VO4 ADP 0.491071 0.85
139 ALF ADP 0.491071 0.807229
140 LMS 0.490196 0.770115
141 T5A 0.488372 0.847059
142 YLB 0.488189 0.847059
143 FNK 0.486486 0.791209
144 A4P 0.484375 0.827586
145 NSS 0.482759 0.786517
146 LSS 0.482759 0.769231
147 A2R 0.482456 0.909091
148 7D4 0.481481 0.814815
149 A3D 0.481203 0.897436
150 IOT 0.48062 0.858824
151 TYM 0.480315 0.910256
152 AHZ 0.48 0.845238
153 FDA 0.479167 0.818182
154 JB6 0.478992 0.841463
155 53H 0.478261 0.766667
156 NAE 0.477941 0.875
157 139 0.476923 0.833333
158 5AS 0.476636 0.747253
159 4TC 0.476562 0.876543
160 7MD 0.475806 0.86747
161 ARG AMP 0.475806 0.857143
162 MYR AMP 0.475 0.845238
163 LEU LMS 0.474576 0.777778
164 BT5 0.473684 0.816092
165 SSA 0.473684 0.786517
166 AYB 0.473282 0.837209
167 7D3 0.471698 0.814815
168 P5F 0.470968 0.872093
169 DSZ 0.470085 0.806818
170 SFD 0.469388 0.778947
171 FAD 0.469388 0.902439
172 FAS 0.469388 0.902439
173 PAP 0.468468 0.883117
174 ATR 0.468468 0.87013
175 62F 0.466667 0.845238
176 NAD 0.466165 0.884615
177 6FA 0.465753 0.891566
178 YLA 0.465649 0.825581
179 5CA 0.465517 0.786517
180 7MC 0.465116 0.891566
181 EAD 0.464286 0.855422
182 G5A 0.464286 0.766667
183 FAY 0.463576 0.91358
184 ADP BMA 0.462185 0.873418
185 P1H 0.461538 0.835294
186 TAD 0.460317 0.865854
187 AMP DBH 0.459677 0.85
188 2A5 0.459459 0.85
189 GSU 0.458333 0.786517
190 D4F 0.456522 0.86747
191 F2N 0.455696 0.8
192 BTX 0.455224 0.804598
193 ITT 0.454545 0.846154
194 UPA 0.453846 0.864198
195 LPA AMP 0.453125 0.802326
196 AOC 0.45283 0.759494
197 NDE 0.451389 0.8625
198 RFL 0.45098 0.870588
199 A3T 0.45045 0.805195
200 5X8 0.45045 0.772152
201 NA7 0.45 0.886076
202 YLY 0.449275 0.858824
203 7D5 0.446602 0.790123
204 J4G 0.446281 0.898734
205 KAA 0.446281 0.741935
206 EP4 0.445545 0.719512
207 5CD 0.444444 0.74359
208 CMX 0.443662 0.829545
209 ATP A A A 0.443548 0.858974
210 ATP A 0.443548 0.858974
211 6AD 0.443478 0.843373
212 ADN 0.443299 0.779221
213 RAB 0.443299 0.779221
214 XYA 0.443299 0.779221
215 DCA 0.442029 0.829545
216 ETB 0.442029 0.83908
217 ARU 0.441667 0.8
218 MCD 0.441379 0.831461
219 8X1 0.440678 0.741935
220 A3P 0.440367 0.87013
221 TXP 0.440298 0.853659
222 YSA 0.44 0.766667
223 ZID 0.439716 0.873418
224 HFD 0.438596 0.851852
225 JSQ 0.438596 0.851852
226 SAI 0.438596 0.743902
227 NJP 0.437037 0.875
228 AMX 0.43662 0.818182
229 COA 0.435714 0.808989
230 0T1 0.435714 0.808989
231 3AT 0.434783 0.896104
232 P5A 0.434426 0.734043
233 5N5 0.434343 0.75641
234 0WD 0.433824 0.853659
235 SCO 0.433566 0.829545
236 NAJ PYZ 0.432624 0.772727
237 NAD TDB 0.431818 0.871795
238 NAD IBO 0.431818 0.871795
239 EEM 0.431034 0.72093
240 PPS 0.431034 0.790698
241 9K8 0.430894 0.723404
242 DZD 0.430657 0.865854
243 FCX 0.430556 0.802198
244 A4D 0.43 0.75641
245 6RE 0.429907 0.746988
246 SA8 0.429825 0.738095
247 AR6 AR6 0.429688 0.871795
248 NZQ 0.42963 0.865854
249 N0B 0.429577 0.825581
250 M24 0.428571 0.833333
251 CMC 0.428571 0.811111
252 3DH 0.428571 0.7375
253 HAX 0.427586 0.791209
254 A2P 0.427273 0.857143
255 M2T 0.427184 0.702381
256 DTA 0.427184 0.728395
257 CAO 0.426573 0.782609
258 COS 0.426573 0.791209
259 30N 0.426573 0.742268
260 ODP 0.426471 0.888889
261 FA9 0.425926 0.847059
262 NDC 0.425676 0.831325
263 SCD 0.425676 0.829545
264 AVV 0.425 0.853659
265 SFG 0.424779 0.759494
266 CUU 0.424779 0.896104
267 H1Q 0.424779 0.835443
268 FYN 0.424658 0.808989
269 3AM 0.424528 0.833333
270 NAJ PZO 0.42446 0.809524
271 IRC 0.423841 0.8
272 MTA 0.423077 0.7375
273 A1S 0.422819 0.791209
274 6IA 0.422414 0.8
275 NDP 0.422222 0.853659
276 NPW 0.422222 0.845238
277 YZS 0.421769 0.737374
278 OXK 0.421769 0.811111
279 KGP 0.421769 0.737374
280 FAJ 0.420732 0.880952
281 FAM 0.42069 0.791209
282 ACO 0.42069 0.802198
283 8PZ 0.420635 0.786517
284 NO7 0.420168 0.839506
285 COO 0.42 0.791209
286 MCA 0.42 0.822222
287 A3S 0.419643 0.794872
288 CO6 0.418919 0.811111
289 6MZ 0.418182 0.858974
290 2CP 0.417219 0.822222
291 Z5A 0.416667 0.786517
292 2MC 0.416107 0.776596
293 2SA 0.415254 0.910256
294 3KK 0.414966 0.811111
295 SAH 0.413793 0.753086
296 7L1 0.413793 0.802198
297 WSA 0.413534 0.775281
298 MLC 0.413333 0.811111
299 3HC 0.413333 0.8
300 IVC 0.413333 0.8
301 GEK 0.413223 0.746988
302 4TA 0.413043 0.813953
303 AMP NAD 0.413043 0.884615
304 N9V 0.412903 0.802198
305 CA6 0.412162 0.737374
306 SOP 0.412162 0.811111
307 COK 0.412162 0.791209
308 S7M 0.411765 0.741176
309 SMM 0.411765 0.735632
310 LCV 0.410596 0.747475
311 SO5 0.410596 0.747475
312 CO7 0.410596 0.791209
313 SAM 0.410256 0.72093
314 DTP 0.410256 0.8375
315 0UM 0.409836 0.729412
316 38V 0.409722 0.890244
317 K3K 0.409449 0.743902
318 1VU 0.409396 0.802198
319 NMX 0.409396 0.768421
320 KOY 0.409091 0.7875
321 J7C 0.409091 0.756098
322 A3N 0.409091 0.728395
323 YXS 0.407895 0.737374
324 MC4 0.407895 0.768421
325 YXR 0.407895 0.737374
326 SCA 0.407895 0.811111
327 ZAS 0.407407 0.731707
328 A7D 0.40708 0.740741
329 CAJ 0.406667 0.831461
330 62X 0.406504 0.715909
331 TGC 0.406452 0.802198
332 B1U 0.40625 0.726316
333 S4M 0.405405 0.677778
334 2KQ 0.405229 0.813187
335 3CP 0.405229 0.811111
336 1GZ 0.405229 0.782609
337 HGG 0.405229 0.811111
338 KGA 0.405229 0.808511
339 NVA 2AD 0.405172 0.768293
340 4YB 0.40458 0.769231
341 BCO 0.403974 0.791209
342 KGJ 0.403974 0.797872
343 1HE 0.403974 0.774194
344 1CZ 0.403846 0.802198
345 9JJ 0.403727 0.823529
346 AV2 0.403361 0.825
347 K15 0.403226 0.732558
348 K3E 0.403101 0.73494
349 XNP 0.402878 0.811765
350 NWW 0.401961 0.723684
351 2AM 0.401869 0.846154
352 MAO 0.401786 0.747126
353 SO8 0.401709 0.775
354 YE1 0.401316 0.8
355 CAA 0.401316 0.8
356 2VA 0.4 0.78481
357 DAT 0.4 0.8375
358 8Q2 0.4 0.76087
359 GRA 0.4 0.811111
360 NEC 0.4 0.734177
361 7C5 0.4 0.825
Similar Ligands (3D)
Ligand no: 1; Ligand: 48N; 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 : 3FPZ; Ligand: AHZ; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 3fpz.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1O94 ADP 5.82822
2 1O94 ADP 5.82822
3 1V59 NAD 7.97546
4 1V59 NAD 7.97546
5 3ICT ADP 11.3497
Pocket No.: 2; Query (leader) PDB : 3FPZ; Ligand: AHZ; 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: 3fpz.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3FPZ; Ligand: AHZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3fpz.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3FPZ; Ligand: AHZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3fpz.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3FPZ; Ligand: AHZ; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 3fpz.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1O94 ADP 5.82822
2 1O94 ADP 5.82822
3 1V59 NAD 7.97546
4 1V59 NAD 7.97546
5 3ICT ADP 11.3497
Pocket No.: 6; Query (leader) PDB : 3FPZ; Ligand: AHZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3fpz.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3FPZ; Ligand: AHZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3fpz.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3FPZ; Ligand: AHZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3fpz.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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