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 (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 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....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 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....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 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....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AFH; Similar ligands found: 253
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 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 5FA 0.622449 0.884615
16 AQP 0.622449 0.884615
17 M33 0.618557 0.873418
18 ACP 0.612245 0.886076
19 ATF 0.592233 0.923077
20 A22 0.590476 0.897436
21 ANP 0.588235 0.8625
22 ACQ 0.588235 0.886076
23 CA0 0.585859 0.886076
24 ADX 0.585859 0.802326
25 A 0.585106 0.858974
26 AMP 0.585106 0.858974
27 50T 0.58 0.85
28 PRX 0.574257 0.817073
29 SRP 0.571429 0.898734
30 A12 0.571429 0.875
31 AP2 0.571429 0.875
32 ADP MG 0.57 0.82716
33 5AL 0.567308 0.873418
34 ABM 0.56701 0.8375
35 A1R 0.564815 0.876543
36 ADP BEF 0.564356 0.851852
37 BEF ADP 0.564356 0.851852
38 SRA 0.5625 0.817073
39 3OD 0.558559 0.886076
40 AMP MG 0.556701 0.814815
41 8QN 0.555556 0.873418
42 OAD 0.554545 0.886076
43 25L 0.553571 0.897436
44 ADP PO3 0.553398 0.858974
45 4AD 0.550459 0.8875
46 PAJ 0.550459 0.855422
47 ATP MG 0.548077 0.82716
48 ADP ALF 0.54717 0.864198
49 ALF ADP 0.54717 0.864198
50 AHX 0.545455 0.865854
51 BIS 0.544643 0.9
52 APC 0.543689 0.875
53 TAT 0.542857 0.851852
54 25A 0.541284 0.884615
55 AU1 0.539216 0.8625
56 RBY 0.538462 0.898734
57 ADV 0.538462 0.898734
58 48N 0.537815 0.865854
59 AMO 0.536364 0.898734
60 NAX 0.533333 0.845238
61 TXD 0.533333 0.853659
62 00A 0.531532 0.924051
63 DLL 0.531532 0.897436
64 PTJ 0.530973 0.821429
65 FYA 0.530973 0.873418
66 ME8 0.530973 0.813953
67 TXA 0.530973 0.875
68 ADP VO4 0.527778 0.85
69 VO4 ADP 0.527778 0.85
70 ANP MG 0.527778 0.819277
71 OOB 0.527273 0.897436
72 5SV 0.527273 0.77907
73 ADP BMA 0.526786 0.910256
74 3UK 0.526786 0.886076
75 139 0.524194 0.845238
76 LAD 0.522124 0.855422
77 GTA 0.521008 0.813953
78 NB8 0.517544 0.865854
79 G3A 0.516949 0.843373
80 G5P 0.512605 0.843373
81 AP0 0.512195 0.843373
82 ITT 0.509615 0.835443
83 WAQ 0.508772 0.853659
84 PR8 0.508772 0.845238
85 9SN 0.508621 0.936709
86 UP5 0.508197 0.864198
87 MAP 0.504505 0.841463
88 1ZZ 0.504348 0.793103
89 YAP 0.504274 0.8875
90 FA5 0.504274 0.898734
91 TXE 0.504065 0.853659
92 GAP 0.5 0.8625
93 SON 0.5 0.875
94 COD 0.5 0.788889
95 ADJ 0.5 0.825581
96 XAH 0.5 0.813953
97 NAI 0.495935 0.853659
98 DND 0.495935 0.898734
99 NXX 0.495935 0.898734
100 6V0 0.495935 0.843373
101 4UV 0.495798 0.864198
102 A2R 0.495495 0.897436
103 OMR 0.491935 0.804598
104 ATP A A A 0.491525 0.871795
105 JB6 0.491379 0.853659
106 DAL AMP 0.491071 0.85
107 4TC 0.488 0.865854
108 YLP 0.487805 0.816092
109 CNA 0.484375 0.875
110 A4P 0.484127 0.797753
111 PAP 0.481481 0.871795
112 ATR 0.481481 0.858974
113 A3D 0.480916 0.8625
114 AOC 0.480392 0.75
115 AF3 ADP 3PG 0.48 0.878049
116 ALF ADP 3PG 0.48 0.878049
117 LA8 ALF 3PG 0.48 0.878049
118 LAQ 0.479675 0.793103
119 AHZ 0.479675 0.772727
120 NAD 0.476923 0.873418
121 T5A 0.476562 0.816092
122 YLA 0.476562 0.816092
123 UPA 0.47619 0.876543
124 YLC 0.47619 0.835294
125 YLB 0.47619 0.816092
126 AR6 AR6 0.47541 0.884615
127 4UU 0.47541 0.864198
128 XYA 0.473118 0.792208
129 ADN 0.473118 0.792208
130 RAB 0.473118 0.792208
131 2A5 0.472222 0.8625
132 YLY 0.470149 0.806818
133 A A 0.470085 0.860759
134 IOT 0.46875 0.806818
135 TYM 0.468254 0.898734
136 7D4 0.46729 0.82716
137 NAQ 0.463235 0.821429
138 5AS 0.462264 0.73913
139 AYB 0.461538 0.806818
140 NDE 0.460993 0.851852
141 4UW 0.460317 0.833333
142 AMP DBH 0.459016 0.8625
143 7D3 0.457143 0.82716
144 NAE 0.455882 0.841463
145 BTX 0.454545 0.775281
146 EAD 0.453237 0.823529
147 A3P 0.45283 0.858974
148 TSB 0.452174 0.755556
149 BT5 0.451128 0.786517
150 TYR AMP 0.45082 0.851852
151 G5A 0.45045 0.758242
152 MYR AMP 0.45 0.772727
153 ZID 0.449275 0.8625
154 NA7 0.449153 0.875
155 5N5 0.447917 0.769231
156 SSA 0.447368 0.777778
157 NAD IBO 0.44697 0.819277
158 3AT 0.446429 0.884615
159 6FA 0.445205 0.816092
160 FB0 0.444444 0.763441
161 ARG AMP 0.444444 0.804598
162 52H 0.443478 0.72043
163 A4D 0.443299 0.769231
164 5CD 0.443299 0.75641
165 PPS 0.442478 0.781609
166 6AD 0.442478 0.811765
167 7MD 0.44 0.857143
168 5CA 0.439655 0.777778
169 A2P 0.439252 0.846154
170 N0B 0.438849 0.837209
171 A5A 0.438596 0.744444
172 FDA 0.438356 0.788889
173 62F 0.437086 0.857143
174 3AM 0.436893 0.846154
175 TAD 0.436508 0.833333
176 AVV 0.435897 0.936709
177 MTA 0.435644 0.707317
178 NAJ PZO 0.433824 0.8
179 4TA 0.432836 0.784091
180 ZAS 0.432692 0.702381
181 NSS 0.432203 0.758242
182 NPW 0.431818 0.835294
183 7D5 0.431373 0.802469
184 54H 0.431034 0.728261
185 VMS 0.431034 0.728261
186 7MC 0.430769 0.837209
187 P1H 0.430556 0.804598
188 EP4 0.43 0.690476
189 LPA AMP 0.429688 0.772727
190 FAD 0.42953 0.825581
191 FAS 0.42953 0.825581
192 SFD 0.42953 0.717172
193 6RE 0.428571 0.717647
194 TXP 0.428571 0.843373
195 FNK 0.427632 0.763441
196 M24 0.427536 0.91358
197 53H 0.42735 0.72043
198 3DH 0.427184 0.707317
199 AV2 0.426087 0.814815
200 DTA 0.425743 0.740741
201 M2T 0.425743 0.674419
202 NJP 0.425373 0.864198
203 FAY 0.424837 0.835294
204 NDC 0.424658 0.821429
205 RFL 0.422078 0.797753
206 V3L 0.421053 0.884615
207 J7C 0.420561 0.72619
208 A3N 0.420561 0.740741
209 DSZ 0.420168 0.777778
210 LSS 0.420168 0.723404
211 RGT 0.419355 0.875
212 DZD 0.419118 0.855422
213 Y3J 0.418367 0.727273
214 A7D 0.418182 0.753086
215 NZQ 0.41791 0.855422
216 ARU 0.416667 0.811765
217 NVA LMS 0.416667 0.705263
218 Z5A 0.415493 0.73913
219 OVE 0.415094 0.82716
220 ODP 0.414815 0.833333
221 2AM 0.413462 0.858974
222 LEU LMS 0.413223 0.705263
223 PO4 PO4 A A A A PO4 0.413223 0.846154
224 0WD 0.411765 0.843373
225 NAJ PYZ 0.411348 0.86747
226 SFG 0.410714 0.728395
227 5X8 0.410714 0.740741
228 ETB 0.410072 0.788889
229 DCA 0.410072 0.78022
230 GSU 0.409836 0.758242
231 KAA 0.409836 0.734043
232 P5A 0.409836 0.726316
233 DTP 0.408696 0.82716
234 IMO 0.407407 0.822785
235 PUA 0.407143 0.811765
236 GKE 0.404762 0.855422
237 GDC 0.404762 0.855422
238 GDD 0.404762 0.855422
239 YSA 0.404762 0.758242
240 0T1 0.404255 0.78022
241 COA 0.404255 0.78022
242 GJV 0.40367 0.709302
243 S4M 0.40367 0.652174
244 MHZ 0.401786 0.681319
245 XNP 0.40146 0.802326
246 NHD 0.40146 0.85
247 G A A A 0.40146 0.821429
248 F2N 0.401235 0.771739
249 MAO 0.4 0.719101
250 NDP 0.4 0.843373
251 6C6 0.4 0.807229
252 FCX 0.4 0.833333
253 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: 4
This union binding pocket(no: 1) in the query (biounit: 2h1h.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1F6D UDP 0.01231 0.41101 1.79641
2 1M32 PLP 0.02828 0.40429 2.39521
3 1J39 UPG 0.008851 0.40227 3.29341
4 1EXF GLY 0.01673 0.43901 3.30579
Pocket No.: 2; Query (leader) PDB : 2H1H; Ligand: AFH; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 2h1h.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3GFS FMN 0.0131 0.40223 3.59281
2 2F5X ASP 0.024 0.40358 5.12821
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