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 307 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 275 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
Ligand no: 1; Ligand: AFH; Similar ligands found: 282
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 SAP 0.649485 0.841463
7 AP5 0.648936 0.909091
8 B4P 0.648936 0.909091
9 AN2 0.642105 0.873418
10 APR 0.639175 0.909091
11 AR6 0.639175 0.909091
12 AD9 0.632653 0.8625
13 ADP 0.631579 0.884615
14 ATP 0.628866 0.884615
15 HEJ 0.628866 0.884615
16 AT4 0.625 0.851852
17 5FA 0.622449 0.884615
18 AQP 0.622449 0.884615
19 M33 0.618557 0.873418
20 ACP 0.612245 0.886076
21 HQG 0.61165 0.897436
22 GA7 0.607143 0.898734
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 ADX 0.585859 0.802326
29 CA0 0.585859 0.886076
30 AMP 0.585106 0.858974
31 A 0.585106 0.858974
32 50T 0.58 0.85
33 KG4 0.58 0.886076
34 A3R 0.579439 0.876543
35 ADP MG 0.575758 0.858974
36 PRX 0.574257 0.817073
37 8LH 0.571429 0.875
38 SRP 0.571429 0.898734
39 AP2 0.571429 0.875
40 A12 0.571429 0.875
41 5AL 0.567308 0.873418
42 ABM 0.56701 0.8375
43 45A 0.56701 0.8375
44 A1R 0.564815 0.876543
45 SRA 0.5625 0.817073
46 8LQ 0.560748 0.875
47 3OD 0.558559 0.886076
48 8QN 0.555556 0.873418
49 9X8 0.554545 0.864198
50 OAD 0.554545 0.886076
51 25L 0.553571 0.897436
52 ATP MG 0.553398 0.858974
53 ADP PO3 0.553398 0.858974
54 8LE 0.552381 0.841463
55 PAJ 0.550459 0.855422
56 4AD 0.550459 0.8875
57 B5V 0.54955 0.875
58 ADP ALF 0.54717 0.864198
59 ALF ADP 0.54717 0.864198
60 AHX 0.545455 0.865854
61 BIS 0.544643 0.9
62 APC 0.543689 0.875
63 T99 0.542857 0.851852
64 TAT 0.542857 0.851852
65 25A 0.541284 0.884615
66 AU1 0.539216 0.8625
67 RBY 0.538462 0.898734
68 ADV 0.538462 0.898734
69 48N 0.537815 0.865854
70 AMO 0.536364 0.898734
71 NAX 0.533333 0.845238
72 TXD 0.533333 0.853659
73 00A 0.531532 0.924051
74 DLL 0.531532 0.897436
75 ME8 0.530973 0.813953
76 FYA 0.530973 0.873418
77 TXA 0.530973 0.875
78 PTJ 0.530973 0.821429
79 ADP VO4 0.527778 0.85
80 VO4 ADP 0.527778 0.85
81 OZV 0.527273 0.884615
82 5SV 0.527273 0.77907
83 OOB 0.527273 0.897436
84 3UK 0.526786 0.886076
85 ADP BMA 0.526786 0.910256
86 139 0.524194 0.845238
87 APC MG 0.52381 0.8375
88 LAD 0.522124 0.855422
89 GTA 0.521008 0.813953
90 DQV 0.521008 0.897436
91 DAL AMP 0.518182 0.85
92 NB8 0.517544 0.865854
93 G3A 0.516949 0.843373
94 G5P 0.512605 0.843373
95 AP0 0.512195 0.843373
96 ITT 0.509615 0.835443
97 WAQ 0.508772 0.853659
98 PR8 0.508772 0.845238
99 9SN 0.508621 0.936709
100 UP5 0.508197 0.864198
101 MAP 0.504505 0.841463
102 1ZZ 0.504348 0.793103
103 FA5 0.504274 0.898734
104 YAP 0.504274 0.8875
105 TXE 0.504065 0.853659
106 SON 0.5 0.875
107 COD 0.5 0.788889
108 ADJ 0.5 0.825581
109 GAP 0.5 0.8625
110 XAH 0.5 0.813953
111 9ZD 0.5 0.831325
112 9ZA 0.5 0.831325
113 NXX 0.495935 0.898734
114 DND 0.495935 0.898734
115 6V0 0.495935 0.843373
116 NAI 0.495935 0.853659
117 4UV 0.495798 0.864198
118 A2R 0.495495 0.897436
119 F2R 0.492188 0.837209
120 OMR 0.491935 0.804598
121 B5Y 0.491525 0.864198
122 ATP A A A 0.491525 0.871795
123 ATP A 0.491525 0.871795
124 B5M 0.491525 0.864198
125 JB6 0.491379 0.853659
126 LMS 0.49 0.761364
127 4TC 0.488 0.865854
128 YLP 0.487805 0.816092
129 CNA 0.484375 0.875
130 A4P 0.484127 0.797753
131 ATR 0.481481 0.858974
132 PAP 0.481481 0.871795
133 80F 0.480916 0.837209
134 A3D 0.480916 0.8625
135 AOC 0.480392 0.75
136 AF3 ADP 3PG 0.48 0.878049
137 LAQ 0.479675 0.793103
138 AHZ 0.479675 0.772727
139 NAD 0.476923 0.873418
140 YLA 0.476562 0.816092
141 T5A 0.476562 0.816092
142 YLC 0.47619 0.835294
143 UPA 0.47619 0.876543
144 YLB 0.47619 0.816092
145 4UU 0.47541 0.864198
146 AR6 AR6 0.47541 0.884615
147 XYA 0.473118 0.792208
148 RAB 0.473118 0.792208
149 ADN 0.473118 0.792208
150 2A5 0.472222 0.8625
151 TYR AMP 0.471074 0.864198
152 YLY 0.470149 0.806818
153 A A 0.470085 0.860759
154 IOT 0.46875 0.806818
155 TYM 0.468254 0.898734
156 7D4 0.46729 0.82716
157 JSQ 0.463636 0.935897
158 HFD 0.463636 0.935897
159 ARG AMP 0.463415 0.804598
160 NAQ 0.463235 0.821429
161 5AS 0.462264 0.73913
162 AYB 0.461538 0.806818
163 NDE 0.460993 0.851852
164 4UW 0.460317 0.833333
165 AMP DBH 0.459016 0.8625
166 7D3 0.457143 0.82716
167 NAE 0.455882 0.841463
168 BTX 0.454545 0.775281
169 EAD 0.453237 0.823529
170 A3P 0.45283 0.858974
171 TSB 0.452174 0.755556
172 BT5 0.451128 0.786517
173 G5A 0.45045 0.758242
174 MYR AMP 0.45 0.772727
175 ZID 0.449275 0.8625
176 NA7 0.449153 0.875
177 5N5 0.447917 0.769231
178 SSA 0.447368 0.777778
179 3AT 0.446429 0.884615
180 6FA 0.445205 0.816092
181 FB0 0.444444 0.763441
182 52H 0.443478 0.72043
183 5CD 0.443299 0.75641
184 A4D 0.443299 0.769231
185 PPS 0.442478 0.781609
186 6AD 0.442478 0.811765
187 7MD 0.44 0.857143
188 5CA 0.439655 0.777778
189 A2P 0.439252 0.846154
190 N0B 0.438849 0.837209
191 A5A 0.438596 0.744444
192 FDA 0.438356 0.788889
193 62F 0.437086 0.857143
194 3AM 0.436893 0.846154
195 TAD 0.436508 0.833333
196 H1Q 0.436364 0.825
197 AVV 0.435897 0.936709
198 MTA 0.435644 0.707317
199 NAJ PZO 0.433824 0.8
200 4TA 0.432836 0.784091
201 ZAS 0.432692 0.702381
202 NSS 0.432203 0.758242
203 NPW 0.431818 0.835294
204 7D5 0.431373 0.802469
205 NO7 0.431034 0.851852
206 54H 0.431034 0.728261
207 VMS 0.431034 0.728261
208 7MC 0.430769 0.837209
209 P1H 0.430556 0.804598
210 EP4 0.43 0.690476
211 LPA AMP 0.429688 0.772727
212 FAD 0.42953 0.825581
213 SFD 0.42953 0.717172
214 FAS 0.42953 0.825581
215 TXP 0.428571 0.843373
216 6RE 0.428571 0.717647
217 NVA LMS 0.428571 0.715789
218 FNK 0.427632 0.763441
219 M24 0.427536 0.91358
220 53H 0.42735 0.72043
221 3DH 0.427184 0.707317
222 AV2 0.426087 0.814815
223 DTA 0.425743 0.740741
224 M2T 0.425743 0.674419
225 NJP 0.425373 0.864198
226 LEU LMS 0.425 0.715789
227 FAY 0.424837 0.835294
228 NDC 0.424658 0.821429
229 AMP NAD 0.422222 0.873418
230 RFL 0.422078 0.797753
231 NAJ PYZ 0.421429 0.825581
232 V3L 0.421053 0.884615
233 J7C 0.420561 0.72619
234 A3N 0.420561 0.740741
235 LSS 0.420168 0.723404
236 DSZ 0.420168 0.777778
237 RGT 0.419355 0.875
238 DZD 0.419118 0.855422
239 Y3J 0.418367 0.727273
240 A7D 0.418182 0.753086
241 9K8 0.418033 0.752688
242 NZQ 0.41791 0.855422
243 ARU 0.416667 0.811765
244 Z5A 0.415493 0.73913
245 8X1 0.415254 0.734043
246 OVE 0.415094 0.82716
247 ODP 0.414815 0.833333
248 2AM 0.413462 0.858974
249 PO4 PO4 A A A A PO4 0.413223 0.846154
250 0WD 0.411765 0.843373
251 5X8 0.410714 0.740741
252 SFG 0.410714 0.728395
253 ETB 0.410072 0.788889
254 DCA 0.410072 0.78022
255 KAA 0.409836 0.734043
256 P5A 0.409836 0.726316
257 GSU 0.409836 0.758242
258 DTP 0.408696 0.82716
259 8PZ 0.408 0.777778
260 IMO 0.407407 0.822785
261 PUA 0.407143 0.811765
262 GKE 0.404762 0.855422
263 YSA 0.404762 0.758242
264 GDC 0.404762 0.855422
265 GDD 0.404762 0.855422
266 COA 0.404255 0.78022
267 0T1 0.404255 0.78022
268 GJV 0.40367 0.709302
269 S4M 0.40367 0.652174
270 6MZ 0.40367 0.825
271 U A 0.402878 0.831325
272 9JJ 0.402516 0.879518
273 MHZ 0.401786 0.681319
274 G A A A 0.40146 0.821429
275 XNP 0.40146 0.802326
276 NHD 0.40146 0.85
277 F2N 0.401235 0.771739
278 6C6 0.4 0.807229
279 NDP 0.4 0.843373
280 FCX 0.4 0.833333
281 MAO 0.4 0.719101
282 FAM 0.4 0.822222
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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