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@@...
View in 3D viewer
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 1443 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 1205 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 1039 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: 322
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 ATP 0.61 0.896104
14 HEJ 0.61 0.896104
15 AT4 0.606061 0.8625
16 AN2 0.606061 0.884615
17 AQP 0.60396 0.896104
18 5FA 0.60396 0.896104
19 CA0 0.6 0.922078
20 AGS 0.598039 0.851852
21 SAP 0.598039 0.851852
22 AD9 0.598039 0.873418
23 OAD 0.59633 0.947368
24 ACP 0.594059 0.897436
25 A22 0.588785 0.884615
26 3OD 0.585586 0.947368
27 9X8 0.581818 0.898734
28 ABM 0.581633 0.871795
29 A3R 0.577982 0.864198
30 PAJ 0.577982 0.888889
31 PRX 0.572816 0.85
32 ANP 0.571429 0.873418
33 ACQ 0.571429 0.897436
34 SRP 0.570093 0.910256
35 ADX 0.568627 0.811765
36 AMP 0.56701 0.87013
37 A 0.56701 0.87013
38 A1R 0.563636 0.864198
39 4AD 0.563636 0.923077
40 AMO 0.563636 0.935065
41 50T 0.563107 0.860759
42 ATF 0.560748 0.8625
43 AHX 0.558559 0.876543
44 PTJ 0.557522 0.876543
45 6YZ 0.555556 0.897436
46 ADQ 0.54955 0.897436
47 DQV 0.546219 0.909091
48 TXD 0.545455 0.864198
49 DAL AMP 0.545455 0.909091
50 00A 0.544643 0.864198
51 NB8 0.54386 0.9
52 ME8 0.54386 0.86747
53 B5Y 0.543103 0.898734
54 TXE 0.540984 0.864198
55 9ZA 0.540541 0.8875
56 9ZD 0.540541 0.8875
57 OOB 0.540541 0.909091
58 F2R 0.539683 0.891566
59 A12 0.539216 0.886076
60 AP2 0.539216 0.886076
61 AFH 0.537815 0.865854
62 AP0 0.536585 0.853659
63 COD 0.535433 0.818182
64 LAD 0.535088 0.865854
65 B5V 0.535088 0.886076
66 WAQ 0.535088 0.8875
67 NXX 0.532787 0.910256
68 6V0 0.532787 0.853659
69 DND 0.532787 0.910256
70 TSB 0.531532 0.804598
71 DLL 0.530973 0.909091
72 BIS 0.530435 0.841463
73 FYA 0.530435 0.860759
74 1ZZ 0.530435 0.86747
75 SRA 0.53 0.82716
76 B5M 0.529915 0.898734
77 SON 0.528846 0.910256
78 OMR 0.528455 0.879518
79 APC 0.528302 0.886076
80 TAT 0.527778 0.8625
81 T99 0.527778 0.8625
82 5SV 0.526786 0.831325
83 3UK 0.526316 0.897436
84 25L 0.525862 0.884615
85 XAH 0.525424 0.823529
86 GA7 0.525 0.886076
87 AU1 0.52381 0.873418
88 ADJ 0.52381 0.813953
89 PR8 0.521739 0.855422
90 GTA 0.520661 0.890244
91 NAX 0.520325 0.855422
92 NAI 0.520325 0.864198
93 YAP 0.516949 0.898734
94 FA5 0.516949 0.910256
95 GAP 0.513761 0.873418
96 25A 0.513274 0.871795
97 LEU LMS 0.513043 0.76087
98 YLC 0.512 0.86747
99 RBY 0.509259 0.910256
100 ADP PO3 0.509259 0.87013
101 ADV 0.509259 0.910256
102 9SN 0.508475 0.853659
103 4UV 0.508333 0.875
104 CNA 0.507812 0.886076
105 FB0 0.507143 0.811111
106 A5A 0.504505 0.793103
107 G3A 0.504132 0.9
108 LAQ 0.504065 0.823529
109 80F 0.503817 0.847059
110 YLP 0.5 0.869048
111 4UU 0.5 0.875
112 G5P 0.5 0.9
113 NAQ 0.496296 0.853659
114 UP5 0.496 0.875
115 4UW 0.496 0.888889
116 52H 0.495575 0.766667
117 VMS 0.495575 0.775281
118 54H 0.495575 0.775281
119 AF3 ADP 3PG 0.492063 0.843373
120 NVA LMS 0.491379 0.76087
121 MAP 0.491228 0.851852
122 ADP ALF 0.491071 0.807229
123 ALF ADP 0.491071 0.807229
124 LMS 0.490196 0.770115
125 T5A 0.488372 0.847059
126 YLB 0.488189 0.847059
127 VO4 ADP 0.486726 0.860759
128 ADP VO4 0.486726 0.860759
129 FNK 0.486486 0.791209
130 A4P 0.484375 0.827586
131 LSS 0.482759 0.769231
132 NSS 0.482759 0.786517
133 A2R 0.482456 0.909091
134 7D4 0.481481 0.814815
135 A3D 0.481203 0.897436
136 IOT 0.48062 0.858824
137 TYM 0.480315 0.910256
138 AHZ 0.48 0.845238
139 FDA 0.479167 0.818182
140 JB6 0.478992 0.841463
141 53H 0.478261 0.766667
142 NAE 0.477941 0.875
143 139 0.476923 0.833333
144 5AS 0.476636 0.747253
145 4TC 0.476562 0.876543
146 7MD 0.475806 0.86747
147 ARG AMP 0.475806 0.857143
148 MYR AMP 0.475 0.845238
149 SSA 0.473684 0.786517
150 BT5 0.473684 0.816092
151 AYB 0.473282 0.837209
152 7D3 0.471698 0.814815
153 TYR AMP 0.471545 0.875
154 P5F 0.470968 0.872093
155 DSZ 0.470085 0.806818
156 FAD 0.469388 0.902439
157 SFD 0.469388 0.778947
158 FAS 0.469388 0.902439
159 ATR 0.468468 0.87013
160 PAP 0.468468 0.883117
161 62F 0.466667 0.845238
162 NAD 0.466165 0.884615
163 6FA 0.465753 0.891566
164 YLA 0.465649 0.825581
165 5CA 0.465517 0.786517
166 7MC 0.465116 0.891566
167 G5A 0.464286 0.766667
168 EAD 0.464286 0.855422
169 FAY 0.463576 0.91358
170 ADP BMA 0.462185 0.873418
171 P1H 0.461538 0.835294
172 TAD 0.460317 0.865854
173 AMP DBH 0.459677 0.85
174 2A5 0.459459 0.85
175 GSU 0.458333 0.786517
176 F2N 0.455696 0.8
177 BTX 0.455224 0.804598
178 ITT 0.454545 0.846154
179 UPA 0.453846 0.864198
180 LPA AMP 0.453125 0.802326
181 AOC 0.45283 0.759494
182 NDE 0.451389 0.8625
183 RFL 0.45098 0.870588
184 5X8 0.45045 0.772152
185 A3T 0.45045 0.805195
186 NA7 0.45 0.886076
187 YLY 0.449275 0.858824
188 7D5 0.446602 0.790123
189 A A 0.446281 0.848101
190 KAA 0.446281 0.741935
191 EP4 0.445545 0.719512
192 5CD 0.444444 0.74359
193 CMX 0.443662 0.829545
194 ATP A A A 0.443548 0.858974
195 6AD 0.443478 0.843373
196 XYA 0.443299 0.779221
197 RAB 0.443299 0.779221
198 ADN 0.443299 0.779221
199 ETB 0.442029 0.83908
200 DCA 0.442029 0.829545
201 ARU 0.441667 0.8
202 MCD 0.441379 0.831461
203 8X1 0.440678 0.741935
204 A3P 0.440367 0.87013
205 TXP 0.440298 0.853659
206 YSA 0.44 0.766667
207 ZID 0.439716 0.873418
208 HFD 0.438596 0.851852
209 SAI 0.438596 0.743902
210 NJP 0.437037 0.875
211 AMX 0.43662 0.818182
212 COA 0.435714 0.808989
213 0T1 0.435714 0.808989
214 3AT 0.434783 0.896104
215 P5A 0.434426 0.734043
216 5N5 0.434343 0.75641
217 0WD 0.433824 0.853659
218 SCO 0.433566 0.829545
219 NAJ PYZ 0.432624 0.772727
220 PPS 0.431034 0.790698
221 EEM 0.431034 0.72093
222 9K8 0.430894 0.723404
223 DZD 0.430657 0.865854
224 FCX 0.430556 0.802198
225 A4D 0.43 0.75641
226 6RE 0.429907 0.746988
227 SA8 0.429825 0.738095
228 AR6 AR6 0.429688 0.871795
229 NZQ 0.42963 0.865854
230 N0B 0.429577 0.825581
231 3DH 0.428571 0.7375
232 CMC 0.428571 0.811111
233 M24 0.428571 0.833333
234 HAX 0.427586 0.791209
235 A2P 0.427273 0.857143
236 M2T 0.427184 0.702381
237 DTA 0.427184 0.728395
238 COS 0.426573 0.791209
239 CAO 0.426573 0.782609
240 30N 0.426573 0.742268
241 ODP 0.426471 0.888889
242 FA9 0.425926 0.847059
243 SCD 0.425676 0.829545
244 NDC 0.425676 0.831325
245 AVV 0.425 0.853659
246 SFG 0.424779 0.759494
247 FYN 0.424658 0.808989
248 3AM 0.424528 0.833333
249 NAJ PZO 0.42446 0.809524
250 IRC 0.423841 0.8
251 MTA 0.423077 0.7375
252 A1S 0.422819 0.791209
253 6IA 0.422414 0.8
254 NPW 0.422222 0.845238
255 NDP 0.422222 0.853659
256 OXK 0.421769 0.811111
257 ACO 0.42069 0.802198
258 FAM 0.42069 0.791209
259 8PZ 0.420635 0.786517
260 COO 0.42 0.791209
261 MCA 0.42 0.822222
262 A3S 0.419643 0.794872
263 CO6 0.418919 0.811111
264 2CP 0.417219 0.822222
265 Z5A 0.416667 0.786517
266 2MC 0.416107 0.776596
267 2SA 0.415254 0.910256
268 3KK 0.414966 0.811111
269 SAH 0.413793 0.753086
270 7L1 0.413793 0.802198
271 WSA 0.413534 0.775281
272 3HC 0.413333 0.8
273 MLC 0.413333 0.811111
274 IVC 0.413333 0.8
275 GEK 0.413223 0.746988
276 4TA 0.413043 0.813953
277 AMP NAD 0.413043 0.884615
278 COK 0.412162 0.791209
279 SOP 0.412162 0.811111
280 CA6 0.412162 0.737374
281 S7M 0.411765 0.741176
282 SMM 0.411765 0.735632
283 CO7 0.410596 0.791209
284 DTP 0.410256 0.8375
285 SAM 0.410256 0.72093
286 0UM 0.409836 0.729412
287 1VU 0.409396 0.802198
288 NMX 0.409396 0.768421
289 J7C 0.409091 0.756098
290 A3N 0.409091 0.728395
291 SCA 0.407895 0.811111
292 MC4 0.407895 0.768421
293 ZAS 0.407407 0.731707
294 A7D 0.40708 0.740741
295 CAJ 0.406667 0.831461
296 62X 0.406504 0.715909
297 TGC 0.406452 0.802198
298 S4M 0.405405 0.677778
299 1GZ 0.405229 0.782609
300 2KQ 0.405229 0.813187
301 3CP 0.405229 0.811111
302 HGG 0.405229 0.811111
303 NVA 2AD 0.405172 0.768293
304 4YB 0.40458 0.769231
305 1HE 0.403974 0.774194
306 BCO 0.403974 0.791209
307 1CZ 0.403846 0.802198
308 9JJ 0.403727 0.823529
309 AV2 0.403361 0.825
310 K15 0.403226 0.732558
311 XNP 0.402878 0.811765
312 2AM 0.401869 0.846154
313 MAO 0.401786 0.747126
314 SO8 0.401709 0.775
315 CAA 0.401316 0.8
316 YE1 0.401316 0.8
317 DAT 0.4 0.8375
318 8Q2 0.4 0.76087
319 2VA 0.4 0.78481
320 NEC 0.4 0.734177
321 GRA 0.4 0.811111
322 7C5 0.4 0.825
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: 3
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 1V59 NAD 7.97546
3 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3fpz.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
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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