Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AHZ A:1100;
B:1101;
Valid;
Valid;
none;
none;
submit data
593.378 C17 H19 N6 O12 P2 S Cc1c(...
SO4 A:327;
A:328;
B:327;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
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 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: AHZ; Similar ligands found: 256
No: Ligand ECFP6 Tc MDL keys Tc
1 AHZ 1 1
2 ADP PO3 0.653061 0.860759
3 ATP MG 0.653061 0.860759
4 ADP MG 0.645833 0.860759
5 ALF ADP 0.627451 0.8
6 ADP ALF 0.627451 0.8
7 VO4 ADP 0.621359 0.829268
8 ADP VO4 0.621359 0.829268
9 GAP 0.592233 0.864198
10 ADP BMA 0.587156 0.841463
11 DAL AMP 0.579439 0.898734
12 APC MG 0.572816 0.839506
13 ATP A 0.561404 0.85
14 ATP A A A 0.561404 0.85
15 BA3 0.56 0.817073
16 AF3 ADP 3PG 0.558333 0.813953
17 AMP 0.556701 0.814815
18 A 0.556701 0.814815
19 45A 0.555556 0.839506
20 A2D 0.555556 0.817073
21 ABM 0.555556 0.839506
22 AR6 AR6 0.555556 0.8625
23 ADP 0.554455 0.817073
24 B4P 0.554455 0.817073
25 AP5 0.554455 0.817073
26 KG4 0.553398 0.841463
27 AN2 0.54902 0.807229
28 AP2 0.544554 0.788235
29 A12 0.544554 0.788235
30 MYR AMP 0.54386 0.880952
31 M33 0.543689 0.829268
32 CA0 0.543689 0.841463
33 8LE 0.542056 0.843373
34 HEJ 0.538462 0.817073
35 ACP 0.538462 0.797619
36 ATP 0.538462 0.817073
37 AT4 0.533981 0.831325
38 PRX 0.533333 0.819277
39 AQP 0.533333 0.817073
40 APR 0.533333 0.839506
41 AR6 0.533333 0.839506
42 5FA 0.533333 0.817073
43 APC 0.533333 0.788235
44 AU1 0.528846 0.797619
45 ADX 0.528846 0.764045
46 AGS 0.528302 0.821429
47 ADV 0.528302 0.809524
48 RBY 0.528302 0.809524
49 SAP 0.528302 0.821429
50 5AL 0.527778 0.875
51 AMP NAD 0.527559 0.875
52 TYR AMP 0.525424 0.843373
53 SRA 0.52 0.819277
54 T99 0.518519 0.831325
55 ANP 0.518519 0.797619
56 ACQ 0.518519 0.797619
57 TAT 0.518519 0.831325
58 8LH 0.518182 0.853659
59 9X8 0.517544 0.865854
60 OAD 0.517544 0.864198
61 ARG AMP 0.516667 0.806818
62 LPA AMP 0.516393 0.880952
63 4TA 0.515625 0.786517
64 NAJ PZO 0.515385 0.802326
65 AD9 0.514019 0.797619
66 B5V 0.513043 0.853659
67 A A 0.513043 0.817073
68 50T 0.509434 0.785714
69 8LQ 0.508929 0.853659
70 3OD 0.508621 0.864198
71 SON 0.504762 0.831325
72 6YZ 0.504505 0.797619
73 SRP 0.504505 0.831325
74 9ZD 0.504425 0.833333
75 8QN 0.504425 0.875
76 9ZA 0.504425 0.833333
77 PAJ 0.5 0.813953
78 NAJ PYZ 0.5 0.766667
79 AMO 0.5 0.831325
80 A3D 0.496183 0.864198
81 ME8 0.495726 0.858824
82 TXA 0.495726 0.853659
83 MAP 0.495575 0.77907
84 ATF 0.495495 0.788235
85 Z5A 0.492647 0.76087
86 NAD 0.492308 0.851852
87 3UK 0.491379 0.864198
88 5SV 0.491228 0.823529
89 OZV 0.491228 0.817073
90 OOB 0.491228 0.851852
91 NAQ 0.488889 0.86747
92 TAD 0.487805 0.857143
93 AMP DBH 0.487603 0.841463
94 9SN 0.487395 0.823529
95 4AD 0.486957 0.843373
96 HQG 0.486726 0.829268
97 B5M 0.483333 0.865854
98 B5Y 0.483333 0.865854
99 PTJ 0.483051 0.823529
100 1ZZ 0.483051 0.858824
101 NB8 0.483051 0.802326
102 AHX 0.482759 0.781609
103 DLL 0.482759 0.851852
104 00A 0.482759 0.811765
105 A22 0.482456 0.807229
106 NAE 0.481481 0.865854
107 LMS 0.480392 0.744444
108 48N 0.48 0.845238
109 AFH 0.479675 0.772727
110 PO4 PO4 A A A A PO4 0.478632 0.825
111 LAD 0.474576 0.813953
112 WAQ 0.474576 0.833333
113 PR8 0.474576 0.804598
114 ADQ 0.474138 0.819277
115 A1R 0.474138 0.770115
116 A3R 0.474138 0.770115
117 AOC 0.471154 0.731707
118 BIS 0.470588 0.790698
119 5AS 0.46729 0.723404
120 25L 0.466667 0.807229
121 25A 0.465517 0.817073
122 NDE 0.464789 0.853659
123 GTA 0.464 0.816092
124 ZID 0.463768 0.864198
125 F2R 0.462121 0.777778
126 TXE 0.460938 0.790698
127 OMR 0.460938 0.848837
128 LAQ 0.460317 0.858824
129 N01 0.459259 0.875
130 FA5 0.459016 0.831325
131 YAP 0.459016 0.821429
132 NDC 0.458333 0.845238
133 JB6 0.458333 0.833333
134 TSB 0.456897 0.758242
135 A5A 0.45614 0.766667
136 7MD 0.456 0.795455
137 G5A 0.455357 0.723404
138 XAH 0.455285 0.775281
139 NAI 0.453125 0.790698
140 4UW 0.453125 0.835294
141 TXD 0.453125 0.790698
142 DQV 0.452381 0.829268
143 4UV 0.451613 0.821429
144 5CD 0.44898 0.716049
145 54H 0.448276 0.75
146 52H 0.448276 0.741935
147 VMS 0.448276 0.75
148 G3A 0.448 0.802326
149 RAB 0.447917 0.728395
150 XYA 0.447917 0.728395
151 ADN 0.447917 0.728395
152 NMN AMP PO4 0.447761 0.821429
153 3DH 0.446602 0.753086
154 FYA 0.446281 0.785714
155 7MC 0.446154 0.818182
156 YLP 0.445312 0.818182
157 4UU 0.444444 0.821429
158 53H 0.444444 0.741935
159 G5P 0.444444 0.802326
160 8X1 0.444444 0.71875
161 GA7 0.444444 0.788235
162 CNA 0.443609 0.831325
163 6V0 0.44186 0.781609
164 DND 0.44186 0.853659
165 NXX 0.44186 0.853659
166 NAX 0.44186 0.784091
167 H1Q 0.441441 0.804878
168 SSA 0.439655 0.723404
169 5N5 0.438776 0.707317
170 CNV FAD 0.43871 0.76087
171 G A A A 0.437037 0.823529
172 A G 0.437037 0.833333
173 LSS 0.436975 0.726316
174 7D5 0.436893 0.741176
175 T5A 0.43609 0.758242
176 COA FLC 0.435714 0.791209
177 EP4 0.435644 0.694118
178 7D3 0.435185 0.744186
179 YLC 0.435115 0.816092
180 AP0 0.435115 0.802326
181 YLB 0.435115 0.797753
182 9K8 0.434426 0.755319
183 A4D 0.434343 0.728395
184 U A G G 0.433824 0.833333
185 NVA LMS 0.433333 0.755319
186 AYB 0.432836 0.788889
187 7D4 0.432432 0.744186
188 5CA 0.432203 0.723404
189 A4P 0.431818 0.723404
190 M2T 0.431373 0.717647
191 DTA 0.431373 0.722892
192 UP5 0.430769 0.8
193 LEU LMS 0.429752 0.736842
194 A A A 0.429752 0.829268
195 IOT 0.428571 0.769231
196 U A 0.427536 0.811765
197 TYM 0.427481 0.831325
198 MTA 0.427184 0.731707
199 FAD NBT 0.426752 0.717172
200 COD 0.426471 0.771739
201 P5A 0.42623 0.71134
202 ENQ 0.42623 0.8375
203 SAM 0.426087 0.755814
204 YLA 0.425373 0.777778
205 DSZ 0.425 0.741935
206 NSS 0.425 0.741935
207 4TC 0.424242 0.781609
208 P6G FDA 0.42236 0.774194
209 M24 0.421429 0.804598
210 PAP 0.421053 0.804878
211 B1U 0.420635 0.721649
212 6RE 0.420561 0.701149
213 A3P 0.418182 0.814815
214 MAO 0.418182 0.722222
215 GEK 0.416667 0.761905
216 FAD CNX 0.416149 0.747475
217 SFG 0.415929 0.731707
218 5X8 0.415929 0.743902
219 P1H 0.414966 0.786517
220 139 0.414815 0.764045
221 KAA 0.414634 0.71875
222 GSU 0.414634 0.76087
223 7C5 0.414062 0.77381
224 P33 FDA 0.41358 0.714286
225 UPA 0.413534 0.790698
226 BT5 0.413043 0.829545
227 DZD 0.413043 0.772727
228 IMO 0.412844 0.780488
229 A3N 0.412844 0.682353
230 J7C 0.412844 0.689655
231 8PZ 0.412698 0.723404
232 2A5 0.412281 0.776471
233 ZAS 0.411215 0.705882
234 6AD 0.410256 0.835294
235 EEM 0.410256 0.735632
236 80F 0.410072 0.797753
237 YSA 0.409449 0.723404
238 S4M 0.409091 0.711111
239 GJV 0.409091 0.693182
240 ATR 0.408696 0.792683
241 SA8 0.408696 0.732558
242 HMG 0.406452 0.813187
243 BTX 0.405797 0.818182
244 A2P 0.405405 0.802469
245 FAD NBA 0.404762 0.747475
246 ADJ 0.404412 0.766667
247 A3G 0.40367 0.714286
248 SMM 0.403361 0.770115
249 8Q2 0.402985 0.701031
250 3AM 0.401869 0.780488
251 KOY 0.401515 0.802469
252 NAJ 0.40146 0.851852
253 YLY 0.401408 0.829545
254 A U 0.4 0.821429
255 PAX 0.4 0.766667
256 A2R 0.4 0.829268
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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