Receptor
PDB id Resolution Class Description Source Keywords
2H1H 2.4 Å EC: 2.-.-.- E. COLI HEPTOSYLTRANSFERASE WAAC WITH ADP-2-DEOXY-2-FLUORO H ESCHERICHIA COLI GT-B FOLD ABSENCE OF C-TERMINAL ALPHA-HELIX TRANSFERASE
Ref.: STRUCTURE OF THE ESCHERICHIA COLI HEPTOSYLTRANSFERA BINARY COMPLEXES WITH ADP AND ADP-2-DEOXY-2-FLUORO J.MOL.BIOL. V. 363 383 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AFH A:400;
B:400;
 Valid;
Valid;
 none;
none;
 ic50 = 30 uM
621.359 C17 H26 F N5 O15 P2 c1nc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2H1H 2.4 Å EC: 2.-.-.- E. COLI HEPTOSYLTRANSFERASE WAAC WITH ADP-2-DEOXY-2-FLUORO H ESCHERICHIA COLI GT-B FOLD ABSENCE OF C-TERMINAL ALPHA-HELIX TRANSFERASE
Ref.: STRUCTURE OF THE ESCHERICHIA COLI HEPTOSYLTRANSFERA BINARY COMPLEXES WITH ADP AND ADP-2-DEOXY-2-FLUORO J.MOL.BIOL. V. 363 383 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 2H1F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 2H1H ic50 = 30 uM AFH C17 H26 F N5 O15 P2 c1nc(c2c(n....
3 6DFE - GN1 GN4 KDO KDO n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 2H1F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 2H1H ic50 = 30 uM AFH C17 H26 F N5 O15 P2 c1nc(c2c(n....
3 6DFE - GN1 GN4 KDO KDO n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 2H1F - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
2 2H1H ic50 = 30 uM AFH C17 H26 F N5 O15 P2 c1nc(c2c(n....
3 6DFE - GN1 GN4 KDO KDO n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AFH; Similar ligands found: 290
No: Ligand ECFP6 Tc MDL keys Tc
1 AFH 1 1
2 A2D 0.67033 0.909091
3 ADQ 0.656863 0.935065
4 BA3 0.655914 0.909091
5 AGS 0.649485 0.841463
6 AP5 0.648936 0.909091
7 B4P 0.648936 0.909091
8 AN2 0.642105 0.873418
9 AR6 0.639175 0.909091
10 APR 0.639175 0.909091
11 AD9 0.632653 0.8625
12 ADP 0.631579 0.884615
13 HEJ 0.628866 0.884615
14 ATP 0.628866 0.884615
15 AT4 0.625 0.851852
16 AQP 0.622449 0.884615
17 5FA 0.622449 0.884615
18 M33 0.618557 0.873418
19 ACP 0.612245 0.886076
20 HQG 0.61165 0.897436
21 GA7 0.607143 0.898734
22 JNT 0.603774 0.910256
23 ATF 0.592233 0.923077
24 A22 0.590476 0.897436
25 ANP 0.588235 0.8625
26 ACQ 0.588235 0.886076
27 6YZ 0.586538 0.886076
28 CA0 0.585859 0.886076
29 ADX 0.585859 0.802326
30 A 0.585106 0.858974
31 AMP 0.585106 0.858974
32 50T 0.58 0.85
33 KG4 0.58 0.886076
34 A3R 0.579439 0.876543
35 ADP BEF 0.575758 0.858974
36 ADP MG 0.575758 0.858974
37 PRX 0.574257 0.817073
38 SRP 0.571429 0.898734
39 8LH 0.571429 0.875
40 AP2 0.571429 0.875
41 A12 0.571429 0.875
42 5AL 0.567308 0.873418
43 ABM 0.56701 0.8375
44 45A 0.56701 0.8375
45 A1R 0.564815 0.876543
46 SRA 0.5625 0.817073
47 AMP MG 0.5625 0.846154
48 8LQ 0.560748 0.875
49 3OD 0.558559 0.886076
50 8QN 0.555556 0.873418
51 OAD 0.554545 0.886076
52 9X8 0.554545 0.864198
53 25L 0.553571 0.897436
54 ADP PO3 0.553398 0.858974
55 ATP MG 0.553398 0.858974
56 8LE 0.552381 0.841463
57 4AD 0.550459 0.8875
58 PAJ 0.550459 0.855422
59 B5V 0.54955 0.875
60 BEF ADP 0.548077 0.8375
61 VO4 ADP 0.54717 0.839506
62 ALF ADP 0.54717 0.864198
63 QA7 0.546296 0.841463
64 AHX 0.545455 0.865854
65 BIS 0.544643 0.9
66 APC 0.543689 0.875
67 TAT 0.542857 0.851852
68 T99 0.542857 0.851852
69 25A 0.541284 0.884615
70 AU1 0.539216 0.8625
71 RBY 0.538462 0.898734
72 ADV 0.538462 0.898734
73 48N 0.537815 0.865854
74 AMO 0.536364 0.898734
75 TXD 0.533333 0.853659
76 NAX 0.533333 0.845238
77 ANP MG 0.53271 0.85
78 00A 0.531532 0.924051
79 DLL 0.531532 0.897436
80 FYA 0.530973 0.873418
81 ME8 0.530973 0.813953
82 TXA 0.530973 0.875
83 PTJ 0.530973 0.821429
84 KMQ 0.530435 0.875
85 5SV 0.527273 0.77907
86 OZV 0.527273 0.884615
87 OOB 0.527273 0.897436
88 ADP BMA 0.526786 0.910256
89 3UK 0.526786 0.886076
90 139 0.524194 0.845238
91 APC MG 0.52381 0.8375
92 LAD 0.522124 0.855422
93 GTA 0.521008 0.813953
94 DQV 0.521008 0.897436
95 DAL AMP 0.518182 0.85
96 NB8 0.517544 0.865854
97 G3A 0.516949 0.843373
98 G5P 0.512605 0.843373
99 AP0 0.512195 0.843373
100 ITT 0.509615 0.835443
101 V2G 0.509259 0.865854
102 PR8 0.508772 0.845238
103 WAQ 0.508772 0.853659
104 9SN 0.508621 0.936709
105 UP5 0.508197 0.864198
106 MAP 0.504505 0.841463
107 1ZZ 0.504348 0.793103
108 FA5 0.504274 0.898734
109 TXE 0.504065 0.853659
110 9ZD 0.5 0.831325
111 COD 0.5 0.788889
112 ADJ 0.5 0.825581
113 GAP 0.5 0.8625
114 9ZA 0.5 0.831325
115 SON 0.5 0.875
116 XAH 0.5 0.813953
117 DND 0.495935 0.898734
118 NAI 0.495935 0.853659
119 6V0 0.495935 0.843373
120 4UV 0.495798 0.864198
121 A2R 0.495495 0.897436
122 F2R 0.492188 0.837209
123 GZ0 0.491935 0.86747
124 OMR 0.491935 0.804598
125 ATP A A A 0.491525 0.871795
126 B5Y 0.491525 0.864198
127 B5M 0.491525 0.864198
128 ATP A 0.491525 0.871795
129 JB6 0.491379 0.853659
130 LMS 0.49 0.761364
131 4TC 0.488 0.865854
132 L3W 0.488 0.851852
133 YLP 0.487805 0.816092
134 CNA 0.484375 0.875
135 A4P 0.484127 0.797753
136 PAP 0.481481 0.871795
137 ATR 0.481481 0.858974
138 80F 0.480916 0.837209
139 A3D 0.480916 0.8625
140 AOC 0.480392 0.75
141 AF3 ADP 3PG 0.48 0.878049
142 ALF ADP 3PG 0.48 0.878049
143 LAQ 0.479675 0.793103
144 AHZ 0.479675 0.772727
145 NAD 0.476923 0.873418
146 T5A 0.476562 0.816092
147 YLA 0.476562 0.816092
148 UPA 0.47619 0.876543
149 YLB 0.47619 0.816092
150 YLC 0.47619 0.835294
151 4UU 0.47541 0.864198
152 AR6 AR6 0.47541 0.884615
153 XYA 0.473118 0.792208
154 RAB 0.473118 0.792208
155 ADN 0.473118 0.792208
156 2A5 0.472222 0.8625
157 YLY 0.470149 0.806818
158 IOT 0.46875 0.806818
159 TYM 0.468254 0.898734
160 7D4 0.46729 0.82716
161 HFD 0.463636 0.935897
162 JSQ 0.463636 0.935897
163 ARG AMP 0.463415 0.804598
164 NAQ 0.463235 0.821429
165 5AS 0.462264 0.73913
166 AYB 0.461538 0.806818
167 NDE 0.460993 0.851852
168 4UW 0.460317 0.833333
169 AMP DBH 0.459016 0.8625
170 7D3 0.457143 0.82716
171 NAE 0.455882 0.841463
172 BTX 0.454545 0.775281
173 EAD 0.453237 0.823529
174 A3P 0.45283 0.858974
175 TSB 0.452174 0.755556
176 BT5 0.451128 0.786517
177 G5A 0.45045 0.758242
178 MYR AMP 0.45 0.772727
179 ZID 0.449275 0.8625
180 NA7 0.449153 0.875
181 5N5 0.447917 0.769231
182 SSA 0.447368 0.777778
183 3AT 0.446429 0.884615
184 6FA 0.445205 0.816092
185 FB0 0.444444 0.763441
186 52H 0.443478 0.72043
187 A4D 0.443299 0.769231
188 5CD 0.443299 0.75641
189 6AD 0.442478 0.811765
190 PPS 0.442478 0.781609
191 NAD IBO 0.44186 0.860759
192 NAD TDB 0.44186 0.860759
193 7MD 0.44 0.857143
194 5CA 0.439655 0.777778
195 A2P 0.439252 0.846154
196 N0B 0.438849 0.837209
197 A5A 0.438596 0.744444
198 FDA 0.438356 0.788889
199 62F 0.437086 0.857143
200 3AM 0.436893 0.846154
201 TAD 0.436508 0.833333
202 CUU 0.436364 0.884615
203 H1Q 0.436364 0.825
204 AVV 0.435897 0.936709
205 MTA 0.435644 0.707317
206 NAJ PZO 0.433824 0.8
207 4TA 0.432836 0.784091
208 ZAS 0.432692 0.702381
209 NSS 0.432203 0.758242
210 NPW 0.431818 0.835294
211 7D5 0.431373 0.802469
212 54H 0.431034 0.728261
213 VMS 0.431034 0.728261
214 NO7 0.431034 0.851852
215 7MC 0.430769 0.837209
216 P1H 0.430556 0.804598
217 EP4 0.43 0.690476
218 LPA AMP 0.429688 0.772727
219 SFD 0.42953 0.717172
220 FAS 0.42953 0.825581
221 FAD 0.42953 0.825581
222 NVA LMS 0.428571 0.715789
223 6RE 0.428571 0.717647
224 TXP 0.428571 0.843373
225 FNK 0.427632 0.763441
226 M24 0.427536 0.91358
227 53H 0.42735 0.72043
228 3DH 0.427184 0.707317
229 AV2 0.426087 0.814815
230 M2T 0.425743 0.674419
231 DTA 0.425743 0.740741
232 NJP 0.425373 0.864198
233 LEU LMS 0.425 0.712766
234 FAY 0.424837 0.835294
235 NDC 0.424658 0.821429
236 D4F 0.42446 0.813953
237 AMP NAD 0.422222 0.873418
238 RFL 0.422078 0.797753
239 NAJ PYZ 0.421429 0.825581
240 V3L 0.421053 0.884615
241 J7C 0.420561 0.72619
242 A3N 0.420561 0.740741
243 LSS 0.420168 0.723404
244 DSZ 0.420168 0.777778
245 RGT 0.419355 0.875
246 DZD 0.419118 0.855422
247 38V 0.41844 0.835294
248 Y3J 0.418367 0.727273
249 A7D 0.418182 0.753086
250 9K8 0.418033 0.752688
251 NZQ 0.41791 0.855422
252 ARU 0.416667 0.811765
253 Z5A 0.415493 0.73913
254 8X1 0.415254 0.734043
255 OVE 0.415094 0.82716
256 ODP 0.414815 0.833333
257 2AM 0.413462 0.858974
258 PO4 PO4 A A A A PO4 0.413223 0.846154
259 O02 0.412281 0.843373
260 0WD 0.411765 0.843373
261 SFG 0.410714 0.728395
262 5X8 0.410714 0.740741
263 DCA 0.410072 0.78022
264 ETB 0.410072 0.788889
265 GSU 0.409836 0.758242
266 P5A 0.409836 0.726316
267 KAA 0.409836 0.734043
268 DTP 0.408696 0.82716
269 8PZ 0.408 0.777778
270 IMO 0.407407 0.822785
271 PUA 0.407143 0.811765
272 GDD 0.404762 0.855422
273 YSA 0.404762 0.758242
274 GKE 0.404762 0.855422
275 GDC 0.404762 0.855422
276 0T1 0.404255 0.78022
277 COA 0.404255 0.78022
278 S4M 0.40367 0.652174
279 GJV 0.40367 0.709302
280 6MZ 0.40367 0.825
281 9JJ 0.402516 0.879518
282 MHZ 0.401786 0.681319
283 NHD 0.40146 0.85
284 XNP 0.40146 0.802326
285 F2N 0.401235 0.771739
286 NDP 0.4 0.843373
287 6C6 0.4 0.807229
288 FCX 0.4 0.833333
289 MAO 0.4 0.719101
290 FAM 0.4 0.822222
Similar Ligands (3D)
Ligand no: 1; Ligand: AFH; 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 : 2H1H; Ligand: AFH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2h1h.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2H1H; Ligand: AFH; 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: 2h1h.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
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