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 1579 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 1312 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 1130 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
Ligand no: 1; Ligand: 48N; Similar ligands found: 349
No: Ligand ECFP6 Tc MDL keys Tc
1 48N 1 1
2 A2D 0.666667 0.896104
3 BA3 0.635417 0.896104
4 AP5 0.628866 0.896104
5 B4P 0.628866 0.896104
6 APR 0.62 0.921053
7 AR6 0.62 0.921053
8 M33 0.616162 0.909091
9 TXA 0.614679 0.935065
10 8QN 0.613208 0.934211
11 ADP 0.612245 0.896104
12 5AL 0.61165 0.934211
13 KG4 0.61 0.922078
14 ATP 0.61 0.896104
15 HEJ 0.61 0.896104
16 AT4 0.606061 0.8625
17 AN2 0.606061 0.884615
18 AQP 0.60396 0.896104
19 5FA 0.60396 0.896104
20 8LQ 0.603774 0.935065
21 CA0 0.6 0.922078
22 8LH 0.6 0.910256
23 AD9 0.598039 0.873418
24 SAP 0.598039 0.851852
25 AGS 0.598039 0.851852
26 OAD 0.59633 0.947368
27 ACP 0.594059 0.897436
28 A22 0.588785 0.884615
29 3OD 0.585586 0.947368
30 9X8 0.581818 0.898734
31 45A 0.581633 0.871795
32 ABM 0.581633 0.871795
33 8LE 0.580952 0.898734
34 HQG 0.579439 0.909091
35 PAJ 0.577982 0.888889
36 A3R 0.577982 0.864198
37 PRX 0.572816 0.85
38 ANP 0.571429 0.873418
39 ACQ 0.571429 0.897436
40 SRP 0.570093 0.910256
41 ADX 0.568627 0.811765
42 A 0.56701 0.87013
43 AMP 0.56701 0.87013
44 A1R 0.563636 0.864198
45 AMO 0.563636 0.935065
46 4AD 0.563636 0.923077
47 50T 0.563107 0.860759
48 ATF 0.560748 0.8625
49 AHX 0.558559 0.876543
50 PTJ 0.557522 0.876543
51 6YZ 0.555556 0.897436
52 ADQ 0.54955 0.897436
53 DQV 0.546219 0.909091
54 DAL AMP 0.545455 0.909091
55 TXD 0.545455 0.864198
56 00A 0.544643 0.864198
57 ME8 0.54386 0.86747
58 NB8 0.54386 0.9
59 B5Y 0.543103 0.898734
60 TXE 0.540984 0.864198
61 9ZD 0.540541 0.8875
62 OOB 0.540541 0.909091
63 9ZA 0.540541 0.8875
64 F2R 0.539683 0.891566
65 A12 0.539216 0.886076
66 AP2 0.539216 0.886076
67 AFH 0.537815 0.865854
68 AP0 0.536585 0.853659
69 COD 0.535433 0.818182
70 B5V 0.535088 0.886076
71 WAQ 0.535088 0.8875
72 LAD 0.535088 0.865854
73 DND 0.532787 0.910256
74 NXX 0.532787 0.910256
75 6V0 0.532787 0.853659
76 TSB 0.531532 0.804598
77 DLL 0.530973 0.909091
78 1ZZ 0.530435 0.86747
79 FYA 0.530435 0.860759
80 BIS 0.530435 0.841463
81 SRA 0.53 0.82716
82 B5M 0.529915 0.898734
83 SON 0.528846 0.910256
84 ADP MG 0.528846 0.87013
85 OMR 0.528455 0.879518
86 APC 0.528302 0.886076
87 T99 0.527778 0.8625
88 TAT 0.527778 0.8625
89 5SV 0.526786 0.831325
90 3UK 0.526316 0.897436
91 25L 0.525862 0.884615
92 XAH 0.525424 0.823529
93 GA7 0.525 0.886076
94 AU1 0.52381 0.873418
95 ADJ 0.52381 0.813953
96 PR8 0.521739 0.855422
97 GTA 0.520661 0.890244
98 NAI 0.520325 0.864198
99 NAX 0.520325 0.855422
100 FA5 0.516949 0.910256
101 YAP 0.516949 0.898734
102 GAP 0.513761 0.873418
103 OZV 0.513274 0.896104
104 25A 0.513274 0.871795
105 LEU LMS 0.513043 0.76087
106 YLC 0.512 0.86747
107 ADV 0.509259 0.910256
108 RBY 0.509259 0.910256
109 ATP MG 0.509259 0.87013
110 APC MG 0.509259 0.848101
111 ADP PO3 0.509259 0.87013
112 9SN 0.508475 0.853659
113 4UV 0.508333 0.875
114 CNA 0.507812 0.886076
115 FB0 0.507143 0.811111
116 A5A 0.504505 0.793103
117 G3A 0.504132 0.9
118 LAQ 0.504065 0.823529
119 80F 0.503817 0.847059
120 YLP 0.5 0.869048
121 4UU 0.5 0.875
122 G5P 0.5 0.9
123 NAQ 0.496296 0.853659
124 4UW 0.496 0.888889
125 UP5 0.496 0.875
126 52H 0.495575 0.766667
127 54H 0.495575 0.775281
128 VMS 0.495575 0.775281
129 AF3 ADP 3PG 0.492063 0.843373
130 NVA LMS 0.491379 0.76087
131 MAP 0.491228 0.851852
132 ADP ALF 0.491071 0.807229
133 ALF ADP 0.491071 0.807229
134 LMS 0.490196 0.770115
135 T5A 0.488372 0.847059
136 YLB 0.488189 0.847059
137 ADP VO4 0.486726 0.860759
138 VO4 ADP 0.486726 0.860759
139 FNK 0.486486 0.791209
140 A4P 0.484375 0.827586
141 NSS 0.482759 0.786517
142 LSS 0.482759 0.769231
143 A2R 0.482456 0.909091
144 7D4 0.481481 0.814815
145 A3D 0.481203 0.897436
146 IOT 0.48062 0.858824
147 TYM 0.480315 0.910256
148 AHZ 0.48 0.845238
149 FDA 0.479167 0.818182
150 JB6 0.478992 0.841463
151 53H 0.478261 0.766667
152 NAE 0.477941 0.875
153 139 0.476923 0.833333
154 5AS 0.476636 0.747253
155 4TC 0.476562 0.876543
156 ARG AMP 0.475806 0.857143
157 7MD 0.475806 0.86747
158 MYR AMP 0.475 0.845238
159 BT5 0.473684 0.816092
160 SSA 0.473684 0.786517
161 AYB 0.473282 0.837209
162 7D3 0.471698 0.814815
163 TYR AMP 0.471545 0.875
164 P5F 0.470968 0.872093
165 DSZ 0.470085 0.806818
166 FAS 0.469388 0.902439
167 SFD 0.469388 0.778947
168 FAD 0.469388 0.902439
169 ATR 0.468468 0.87013
170 PAP 0.468468 0.883117
171 62F 0.466667 0.845238
172 NAD 0.466165 0.884615
173 6FA 0.465753 0.891566
174 YLA 0.465649 0.825581
175 5CA 0.465517 0.786517
176 7MC 0.465116 0.891566
177 G5A 0.464286 0.766667
178 EAD 0.464286 0.855422
179 FAY 0.463576 0.91358
180 ADP BMA 0.462185 0.873418
181 P1H 0.461538 0.835294
182 TAD 0.460317 0.865854
183 AMP DBH 0.459677 0.85
184 2A5 0.459459 0.85
185 GSU 0.458333 0.786517
186 F2N 0.455696 0.8
187 BTX 0.455224 0.804598
188 ITT 0.454545 0.846154
189 UPA 0.453846 0.864198
190 LPA AMP 0.453125 0.802326
191 AOC 0.45283 0.759494
192 NDE 0.451389 0.8625
193 RFL 0.45098 0.870588
194 A3T 0.45045 0.805195
195 5X8 0.45045 0.772152
196 NA7 0.45 0.886076
197 YLY 0.449275 0.858824
198 7D5 0.446602 0.790123
199 KAA 0.446281 0.741935
200 J4G 0.446281 0.898734
201 A A 0.446281 0.848101
202 EP4 0.445545 0.719512
203 5CD 0.444444 0.74359
204 CMX 0.443662 0.829545
205 ATP A A A 0.443548 0.858974
206 ATP A 0.443548 0.858974
207 6AD 0.443478 0.843373
208 RAB 0.443299 0.779221
209 XYA 0.443299 0.779221
210 ADN 0.443299 0.779221
211 ETB 0.442029 0.83908
212 DCA 0.442029 0.829545
213 ARU 0.441667 0.8
214 MCD 0.441379 0.831461
215 8X1 0.440678 0.741935
216 A3P 0.440367 0.87013
217 TXP 0.440298 0.853659
218 YSA 0.44 0.766667
219 ZID 0.439716 0.873418
220 HFD 0.438596 0.851852
221 JSQ 0.438596 0.851852
222 SAI 0.438596 0.743902
223 NJP 0.437037 0.875
224 AMX 0.43662 0.818182
225 0T1 0.435714 0.808989
226 COA 0.435714 0.808989
227 3AT 0.434783 0.896104
228 P5A 0.434426 0.734043
229 5N5 0.434343 0.75641
230 0WD 0.433824 0.853659
231 SCO 0.433566 0.829545
232 NAJ PYZ 0.432624 0.772727
233 EEM 0.431034 0.72093
234 PPS 0.431034 0.790698
235 9K8 0.430894 0.723404
236 DZD 0.430657 0.865854
237 FCX 0.430556 0.802198
238 A4D 0.43 0.75641
239 6RE 0.429907 0.746988
240 SA8 0.429825 0.738095
241 AR6 AR6 0.429688 0.871795
242 NZQ 0.42963 0.865854
243 N0B 0.429577 0.825581
244 CMC 0.428571 0.811111
245 3DH 0.428571 0.7375
246 M24 0.428571 0.833333
247 HAX 0.427586 0.791209
248 A2P 0.427273 0.857143
249 DTA 0.427184 0.728395
250 M2T 0.427184 0.702381
251 CAO 0.426573 0.782609
252 COS 0.426573 0.791209
253 30N 0.426573 0.742268
254 ODP 0.426471 0.888889
255 FA9 0.425926 0.847059
256 NDC 0.425676 0.831325
257 SCD 0.425676 0.829545
258 AVV 0.425 0.853659
259 SFG 0.424779 0.759494
260 H1Q 0.424779 0.835443
261 FYN 0.424658 0.808989
262 3AM 0.424528 0.833333
263 NAJ PZO 0.42446 0.809524
264 IRC 0.423841 0.8
265 MTA 0.423077 0.7375
266 A1S 0.422819 0.791209
267 6IA 0.422414 0.8
268 NDP 0.422222 0.853659
269 NPW 0.422222 0.845238
270 YZS 0.421769 0.737374
271 OXK 0.421769 0.811111
272 KGP 0.421769 0.737374
273 ACO 0.42069 0.802198
274 FAM 0.42069 0.791209
275 8PZ 0.420635 0.786517
276 NO7 0.420168 0.839506
277 COO 0.42 0.791209
278 MCA 0.42 0.822222
279 A3S 0.419643 0.794872
280 CO6 0.418919 0.811111
281 6MZ 0.418182 0.858974
282 2CP 0.417219 0.822222
283 Z5A 0.416667 0.786517
284 2MC 0.416107 0.776596
285 2SA 0.415254 0.910256
286 3KK 0.414966 0.811111
287 7L1 0.413793 0.802198
288 SAH 0.413793 0.753086
289 WSA 0.413534 0.775281
290 MLC 0.413333 0.811111
291 IVC 0.413333 0.8
292 3HC 0.413333 0.8
293 GEK 0.413223 0.746988
294 4TA 0.413043 0.813953
295 AMP NAD 0.413043 0.884615
296 N9V 0.412903 0.802198
297 SOP 0.412162 0.811111
298 COK 0.412162 0.791209
299 CA6 0.412162 0.737374
300 S7M 0.411765 0.741176
301 SMM 0.411765 0.735632
302 CO7 0.410596 0.791209
303 LCV 0.410596 0.747475
304 SO5 0.410596 0.747475
305 SAM 0.410256 0.72093
306 DTP 0.410256 0.8375
307 0UM 0.409836 0.729412
308 1VU 0.409396 0.802198
309 NMX 0.409396 0.768421
310 KOY 0.409091 0.7875
311 J7C 0.409091 0.756098
312 A3N 0.409091 0.728395
313 SCA 0.407895 0.811111
314 YXS 0.407895 0.737374
315 MC4 0.407895 0.768421
316 YXR 0.407895 0.737374
317 ZAS 0.407407 0.731707
318 A7D 0.40708 0.740741
319 CAJ 0.406667 0.831461
320 62X 0.406504 0.715909
321 TGC 0.406452 0.802198
322 B1U 0.40625 0.726316
323 S4M 0.405405 0.677778
324 HGG 0.405229 0.811111
325 2KQ 0.405229 0.813187
326 1GZ 0.405229 0.782609
327 3CP 0.405229 0.811111
328 KGA 0.405229 0.808511
329 NVA 2AD 0.405172 0.768293
330 4YB 0.40458 0.769231
331 1HE 0.403974 0.774194
332 BCO 0.403974 0.791209
333 KGJ 0.403974 0.797872
334 1CZ 0.403846 0.802198
335 9JJ 0.403727 0.823529
336 AV2 0.403361 0.825
337 K15 0.403226 0.732558
338 XNP 0.402878 0.811765
339 2AM 0.401869 0.846154
340 MAO 0.401786 0.747126
341 SO8 0.401709 0.775
342 CAA 0.401316 0.8
343 YE1 0.401316 0.8
344 2VA 0.4 0.78481
345 8Q2 0.4 0.76087
346 7C5 0.4 0.825
347 DAT 0.4 0.8375
348 GRA 0.4 0.811111
349 NEC 0.4 0.734177
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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