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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 269 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 - KDO KDO GN4 GN1 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 237 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 - KDO KDO GN4 GN1 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 187 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 - KDO KDO GN4 GN1 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AFH; Similar ligands found: 267
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 SAP 0.649485 0.841463
6 AGS 0.649485 0.841463
7 B4P 0.648936 0.909091
8 AP5 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 HEJ 0.628866 0.884615
15 ATP 0.628866 0.884615
16 AT4 0.625 0.851852
17 AQP 0.622449 0.884615
18 5FA 0.622449 0.884615
19 M33 0.618557 0.873418
20 ACP 0.612245 0.886076
21 GA7 0.607143 0.898734
22 ATF 0.592233 0.923077
23 A22 0.590476 0.897436
24 ACQ 0.588235 0.886076
25 ANP 0.588235 0.8625
26 6YZ 0.586538 0.886076
27 CA0 0.585859 0.886076
28 ADX 0.585859 0.802326
29 A 0.585106 0.858974
30 AMP 0.585106 0.858974
31 50T 0.58 0.85
32 A3R 0.579439 0.876543
33 PRX 0.574257 0.817073
34 AP2 0.571429 0.875
35 A12 0.571429 0.875
36 SRP 0.571429 0.898734
37 5AL 0.567308 0.873418
38 ABM 0.56701 0.8375
39 A1R 0.564815 0.876543
40 SRA 0.5625 0.817073
41 3OD 0.558559 0.886076
42 8QN 0.555556 0.873418
43 OAD 0.554545 0.886076
44 9X8 0.554545 0.864198
45 25L 0.553571 0.897436
46 ADP PO3 0.553398 0.858974
47 4AD 0.550459 0.8875
48 PAJ 0.550459 0.855422
49 B5V 0.54955 0.875
50 ADP ALF 0.54717 0.864198
51 ALF ADP 0.54717 0.864198
52 AHX 0.545455 0.865854
53 BIS 0.544643 0.9
54 APC 0.543689 0.875
55 TAT 0.542857 0.851852
56 T99 0.542857 0.851852
57 25A 0.541284 0.884615
58 AU1 0.539216 0.8625
59 ADV 0.538462 0.898734
60 RBY 0.538462 0.898734
61 48N 0.537815 0.865854
62 AMO 0.536364 0.898734
63 NAX 0.533333 0.845238
64 TXD 0.533333 0.853659
65 00A 0.531532 0.924051
66 DLL 0.531532 0.897436
67 PTJ 0.530973 0.821429
68 FYA 0.530973 0.873418
69 ME8 0.530973 0.813953
70 TXA 0.530973 0.875
71 VO4 ADP 0.527778 0.85
72 ADP VO4 0.527778 0.85
73 5SV 0.527273 0.77907
74 OOB 0.527273 0.897436
75 3UK 0.526786 0.886076
76 ADP BMA 0.526786 0.910256
77 139 0.524194 0.845238
78 LAD 0.522124 0.855422
79 DQV 0.521008 0.897436
80 GTA 0.521008 0.813953
81 DAL AMP 0.518182 0.85
82 NB8 0.517544 0.865854
83 G3A 0.516949 0.843373
84 G5P 0.512605 0.843373
85 AP0 0.512195 0.843373
86 ITT 0.509615 0.835443
87 WAQ 0.508772 0.853659
88 PR8 0.508772 0.845238
89 9SN 0.508621 0.936709
90 UP5 0.508197 0.864198
91 MAP 0.504505 0.841463
92 1ZZ 0.504348 0.793103
93 FA5 0.504274 0.898734
94 YAP 0.504274 0.8875
95 TXE 0.504065 0.853659
96 ADJ 0.5 0.825581
97 9ZD 0.5 0.831325
98 GAP 0.5 0.8625
99 SON 0.5 0.875
100 9ZA 0.5 0.831325
101 COD 0.5 0.788889
102 XAH 0.5 0.813953
103 NXX 0.495935 0.898734
104 NAI 0.495935 0.853659
105 DND 0.495935 0.898734
106 6V0 0.495935 0.843373
107 4UV 0.495798 0.864198
108 A2R 0.495495 0.897436
109 F2R 0.492188 0.837209
110 OMR 0.491935 0.804598
111 B5M 0.491525 0.864198
112 B5Y 0.491525 0.864198
113 ATP A A A 0.491525 0.871795
114 JB6 0.491379 0.853659
115 LMS 0.49 0.761364
116 4TC 0.488 0.865854
117 YLP 0.487805 0.816092
118 CNA 0.484375 0.875
119 A4P 0.484127 0.797753
120 ATR 0.481481 0.858974
121 PAP 0.481481 0.871795
122 80F 0.480916 0.837209
123 A3D 0.480916 0.8625
124 AOC 0.480392 0.75
125 AF3 ADP 3PG 0.48 0.878049
126 AHZ 0.479675 0.772727
127 LAQ 0.479675 0.793103
128 NAD 0.476923 0.873418
129 T5A 0.476562 0.816092
130 YLA 0.476562 0.816092
131 UPA 0.47619 0.876543
132 YLC 0.47619 0.835294
133 YLB 0.47619 0.816092
134 4UU 0.47541 0.864198
135 AR6 AR6 0.47541 0.884615
136 RAB 0.473118 0.792208
137 XYA 0.473118 0.792208
138 ADN 0.473118 0.792208
139 2A5 0.472222 0.8625
140 TYR AMP 0.471074 0.864198
141 YLY 0.470149 0.806818
142 A A 0.470085 0.860759
143 IOT 0.46875 0.806818
144 TYM 0.468254 0.898734
145 7D4 0.46729 0.82716
146 HFD 0.463636 0.935897
147 ARG AMP 0.463415 0.804598
148 NAQ 0.463235 0.821429
149 5AS 0.462264 0.73913
150 AYB 0.461538 0.806818
151 NDE 0.460993 0.851852
152 4UW 0.460317 0.833333
153 AMP DBH 0.459016 0.8625
154 7D3 0.457143 0.82716
155 NAE 0.455882 0.841463
156 BTX 0.454545 0.775281
157 EAD 0.453237 0.823529
158 A3P 0.45283 0.858974
159 TSB 0.452174 0.755556
160 BT5 0.451128 0.786517
161 G5A 0.45045 0.758242
162 MYR AMP 0.45 0.772727
163 ZID 0.449275 0.8625
164 NA7 0.449153 0.875
165 5N5 0.447917 0.769231
166 SSA 0.447368 0.777778
167 3AT 0.446429 0.884615
168 6FA 0.445205 0.816092
169 FB0 0.444444 0.763441
170 52H 0.443478 0.72043
171 5CD 0.443299 0.75641
172 A4D 0.443299 0.769231
173 6AD 0.442478 0.811765
174 PPS 0.442478 0.781609
175 7MD 0.44 0.857143
176 5CA 0.439655 0.777778
177 A2P 0.439252 0.846154
178 N0B 0.438849 0.837209
179 A5A 0.438596 0.744444
180 FDA 0.438356 0.788889
181 62F 0.437086 0.857143
182 3AM 0.436893 0.846154
183 TAD 0.436508 0.833333
184 AVV 0.435897 0.936709
185 MTA 0.435644 0.707317
186 NAJ PZO 0.433824 0.8
187 4TA 0.432836 0.784091
188 ZAS 0.432692 0.702381
189 NSS 0.432203 0.758242
190 NPW 0.431818 0.835294
191 7D5 0.431373 0.802469
192 54H 0.431034 0.728261
193 VMS 0.431034 0.728261
194 7MC 0.430769 0.837209
195 P1H 0.430556 0.804598
196 EP4 0.43 0.690476
197 LPA AMP 0.429688 0.772727
198 SFD 0.42953 0.717172
199 FAS 0.42953 0.825581
200 FAD 0.42953 0.825581
201 6RE 0.428571 0.717647
202 TXP 0.428571 0.843373
203 NVA LMS 0.428571 0.715789
204 FNK 0.427632 0.763441
205 M24 0.427536 0.91358
206 53H 0.42735 0.72043
207 3DH 0.427184 0.707317
208 AV2 0.426087 0.814815
209 DTA 0.425743 0.740741
210 M2T 0.425743 0.674419
211 NJP 0.425373 0.864198
212 LEU LMS 0.425 0.715789
213 FAY 0.424837 0.835294
214 NDC 0.424658 0.821429
215 AMP NAD 0.422222 0.873418
216 RFL 0.422078 0.797753
217 NAJ PYZ 0.421429 0.825581
218 V3L 0.421053 0.884615
219 A3N 0.420561 0.740741
220 J7C 0.420561 0.72619
221 DSZ 0.420168 0.777778
222 LSS 0.420168 0.723404
223 RGT 0.419355 0.875
224 DZD 0.419118 0.855422
225 Y3J 0.418367 0.727273
226 A7D 0.418182 0.753086
227 9K8 0.418033 0.752688
228 NZQ 0.41791 0.855422
229 ARU 0.416667 0.811765
230 Z5A 0.415493 0.73913
231 8X1 0.415254 0.734043
232 OVE 0.415094 0.82716
233 ODP 0.414815 0.833333
234 2AM 0.413462 0.858974
235 PO4 PO4 A A A A PO4 0.413223 0.846154
236 0WD 0.411765 0.843373
237 SFG 0.410714 0.728395
238 5X8 0.410714 0.740741
239 DCA 0.410072 0.78022
240 ETB 0.410072 0.788889
241 P5A 0.409836 0.726316
242 GSU 0.409836 0.758242
243 KAA 0.409836 0.734043
244 DTP 0.408696 0.82716
245 8PZ 0.408 0.777778
246 IMO 0.407407 0.822785
247 PUA 0.407143 0.811765
248 YSA 0.404762 0.758242
249 GDD 0.404762 0.855422
250 GDC 0.404762 0.855422
251 GKE 0.404762 0.855422
252 COA 0.404255 0.78022
253 0T1 0.404255 0.78022
254 GJV 0.40367 0.709302
255 S4M 0.40367 0.652174
256 U A 0.402878 0.831325
257 9JJ 0.402516 0.879518
258 MHZ 0.401786 0.681319
259 NHD 0.40146 0.85
260 XNP 0.40146 0.802326
261 G A A A 0.40146 0.821429
262 F2N 0.401235 0.771739
263 6C6 0.4 0.807229
264 NDP 0.4 0.843373
265 MAO 0.4 0.719101
266 FCX 0.4 0.833333
267 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: 19
This union binding pocket(no: 1) in the query (biounit: 2h1h.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5KOR GDP 1.53551
2 4N4J HG1 1.79641
3 1F6D UDP 1.79641
4 1M32 PLP 2.39521
5 3HWW AKG 2.99401
6 6DAW ARG 3.21637
7 1EXF GLY 3.30579
8 3GFS FMN 3.59281
9 5ENZ UDP 3.89222
10 1PWB GLC 3.9548
11 3GD8 GOL 4.4843
12 5YSI NCA 4.60526
13 5NXX 3Q7 5.22388
14 2BE5 TGT 6.58683
15 3CK8 BCD 7.48503
16 4JLS 3ZE 7.89474
17 1Z5U CMP 9.34579
18 3W6X HZP 10.917
19 2OFW ADX 13.9423
Pocket No.: 2; Query (leader) PDB : 2H1H; Ligand: AFH; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 2h1h.bio2) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZQO NGA None
2 1MUU SUC 3.59281
3 4CUB GAL NAG 6.55738
4 5NM7 GLY 6.76692
5 3NOJ PYR 8.82353
6 3A23 GAL 9.58084
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