Receptor
PDB id Resolution Class Description Source Keywords
6DFE 2.31 Å EC: 2.-.-.- THE STRUCTURE OF A TERNARY COMPLEX OF E. COLI WAAC ESCHERICHIA COLI LLIPOPOLYSACCHARIDE HEPTOSYLTRANSFERASE TRANSFERASE
Ref.: INSIGHTS INTO HEPTOSYLTRANSFERASE I CATALYSIS AND I THROUGH THE STRUCTURE OF ITS TERNARY COMPLEX. STRUCTURE V. 26 1399 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GA7 A:405;
B:405;
Valid;
Valid;
none;
none;
submit data
581.468 C20 H32 N5 O13 P C[C@H...
GN1 GN4 KDO KDO C:1;
D:1;
Valid;
Valid;
none;
none;
submit data n/a n/a n/a n/a
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: GA7; Similar ligands found: 255
No: Ligand ECFP6 Tc MDL keys Tc
1 GA7 1 1
2 A2D 0.617021 0.932432
3 AFH 0.607143 0.898734
4 BA3 0.604167 0.932432
5 M33 0.602041 0.92
6 8LH 0.601942 0.921053
7 5AL 0.598039 0.894737
8 AP5 0.597938 0.932432
9 ADP 0.597938 0.906667
10 B4P 0.597938 0.932432
11 ACP 0.59596 0.907895
12 AT4 0.591837 0.871795
13 AN2 0.591837 0.894737
14 8LQ 0.590476 0.921053
15 PRX 0.59 0.907895
16 SRP 0.586538 0.896104
17 ADX 0.585859 0.819277
18 CA0 0.585859 0.883117
19 AMP 0.585106 0.905405
20 A 0.585106 0.905405
21 8QN 0.584906 0.894737
22 AGS 0.584158 0.860759
23 SAP 0.584158 0.860759
24 ABM 0.583333 0.906667
25 45A 0.583333 0.906667
26 HEJ 0.58 0.906667
27 KG4 0.58 0.883117
28 ATP 0.58 0.906667
29 50T 0.58 0.894737
30 ATF 0.576923 0.871795
31 APR 0.574257 0.906667
32 5FA 0.574257 0.906667
33 AR6 0.574257 0.906667
34 AQP 0.574257 0.906667
35 ACQ 0.572816 0.907895
36 AP2 0.571429 0.896104
37 A12 0.571429 0.896104
38 AD9 0.568627 0.883117
39 8LE 0.567308 0.860759
40 PAJ 0.564815 0.898734
41 TXA 0.558559 0.896104
42 ANP 0.557692 0.883117
43 6YZ 0.556604 0.907895
44 OZV 0.555556 0.906667
45 APC MG 0.553398 0.857143
46 4AD 0.550459 0.884615
47 SRA 0.546392 0.858974
48 DAL AMP 0.546296 0.87013
49 AHX 0.545455 0.886076
50 PTJ 0.544643 0.8625
51 APC 0.543689 0.896104
52 5SV 0.541284 0.8625
53 9X8 0.540541 0.884615
54 OAD 0.540541 0.907895
55 AU1 0.539216 0.883117
56 RBY 0.538462 0.896104
57 ADV 0.538462 0.896104
58 HQG 0.537037 0.894737
59 AMO 0.536364 0.896104
60 ADQ 0.536364 0.933333
61 LAD 0.535714 0.851852
62 A22 0.53211 0.92
63 DLL 0.531532 0.894737
64 ME8 0.530973 0.853659
65 FYA 0.530973 0.92
66 3OD 0.530973 0.907895
67 YAP 0.530435 0.884615
68 ADP MG 0.529412 0.88
69 TAT 0.528302 0.871795
70 T99 0.528302 0.871795
71 9ZA 0.527273 0.85
72 OOB 0.527273 0.894737
73 25A 0.527273 0.906667
74 9ZD 0.527273 0.85
75 3UK 0.526786 0.883117
76 48N 0.525 0.886076
77 A3R 0.522523 0.897436
78 A1R 0.522523 0.897436
79 B5V 0.522124 0.871795
80 00A 0.517857 0.85
81 NB8 0.517544 0.8625
82 1ZZ 0.517544 0.831325
83 BIS 0.517544 0.85
84 SON 0.514563 0.871795
85 XAH 0.512821 0.831325
86 ADP PO3 0.509434 0.88
87 ATP MG 0.509434 0.88
88 PR8 0.508772 0.841463
89 WAQ 0.508772 0.85
90 ADP ALF 0.504587 0.814815
91 ALF ADP 0.504587 0.814815
92 MAP 0.504505 0.860759
93 B5M 0.504274 0.884615
94 FA5 0.504274 0.896104
95 B5Y 0.504274 0.884615
96 ADJ 0.5 0.821429
97 AP0 0.5 0.886076
98 GAP 0.5 0.858974
99 25L 0.5 0.92
100 GTA 0.495868 0.853659
101 DQV 0.495868 0.92
102 4UV 0.495798 0.860759
103 9SN 0.495726 0.839506
104 LAQ 0.491803 0.788235
105 LMS 0.49 0.776471
106 YLP 0.487805 0.833333
107 4UU 0.487603 0.860759
108 ADP VO4 0.486486 0.87013
109 VO4 ADP 0.486486 0.87013
110 TXD 0.483871 0.873418
111 4UW 0.483871 0.851852
112 DND 0.483871 0.896104
113 UP5 0.483871 0.884615
114 NXX 0.483871 0.896104
115 TYR AMP 0.483333 0.860759
116 A3D 0.480916 0.907895
117 G3A 0.479339 0.8625
118 JB6 0.478632 0.873418
119 TSB 0.477876 0.790698
120 COD 0.476923 0.847059
121 YLB 0.47619 0.855422
122 YLC 0.47619 0.853659
123 5AS 0.47619 0.772727
124 4TC 0.47619 0.886076
125 G5P 0.47541 0.8625
126 ADP BMA 0.474138 0.907895
127 6V0 0.472 0.8625
128 NAX 0.472 0.864198
129 NAI 0.472 0.873418
130 TAD 0.471545 0.851852
131 AMP DBH 0.471074 0.883117
132 54H 0.469027 0.761364
133 VMS 0.469027 0.761364
134 IOT 0.46875 0.802326
135 OMR 0.468254 0.843373
136 TYM 0.468254 0.896104
137 TXE 0.468254 0.873418
138 NAE 0.466667 0.909091
139 AOC 0.466019 0.789474
140 T5A 0.465116 0.855422
141 UPA 0.464567 0.897436
142 A5A 0.464286 0.77907
143 NAQ 0.463235 0.8625
144 SFG 0.462963 0.74359
145 MYR AMP 0.462185 0.809524
146 AYB 0.461538 0.845238
147 A4P 0.460938 0.813953
148 F2R 0.458015 0.833333
149 A A 0.457627 0.906667
150 XYA 0.457447 0.835616
151 RAB 0.457447 0.835616
152 ADN 0.457447 0.835616
153 52H 0.45614 0.752809
154 NAD 0.454545 0.894737
155 BTX 0.454545 0.790698
156 ATP A 0.454545 0.893333
157 M2T 0.454545 0.75
158 ATP A A A 0.454545 0.893333
159 139 0.453846 0.864198
160 YLA 0.453846 0.811765
161 7MC 0.453125 0.855422
162 BT5 0.451128 0.781609
163 CNA 0.450382 0.896104
164 YLY 0.448529 0.845238
165 5N5 0.447917 0.810811
166 SSA 0.447368 0.793103
167 2A5 0.445455 0.883117
168 AF3 ADP 3PG 0.445312 0.807229
169 LSS 0.444444 0.775281
170 AHZ 0.444444 0.788235
171 EP4 0.444444 0.769231
172 5CD 0.443299 0.773333
173 A4D 0.443299 0.810811
174 ATR 0.441441 0.88
175 PAP 0.441441 0.893333
176 3DH 0.441176 0.766234
177 LPA AMP 0.440945 0.767442
178 ITT 0.440367 0.855263
179 ARG AMP 0.44 0.8
180 7MD 0.44 0.853659
181 53H 0.439655 0.752809
182 5CA 0.439655 0.793103
183 A3P 0.439252 0.88
184 N0B 0.438849 0.833333
185 M24 0.437956 0.819277
186 G5A 0.4375 0.772727
187 80F 0.437037 0.833333
188 LEU LMS 0.436975 0.766667
189 H1Q 0.436364 0.868421
190 MTA 0.435644 0.789474
191 FB0 0.434483 0.818182
192 IMO 0.433962 0.842105
193 EAD 0.432624 0.864198
194 DSZ 0.432203 0.772727
195 7D5 0.431373 0.844156
196 A2R 0.431034 0.894737
197 NDE 0.430556 0.871795
198 7D3 0.429907 0.846154
199 S4M 0.429907 0.72093
200 6AD 0.429825 0.851852
201 PPS 0.429825 0.797619
202 9K8 0.429752 0.709677
203 6RE 0.428571 0.753086
204 NVA LMS 0.428571 0.766667
205 AR6 AR6 0.428571 0.881579
206 ZID 0.428571 0.883117
207 YSA 0.427419 0.772727
208 7D4 0.427273 0.846154
209 A2P 0.425926 0.866667
210 MAO 0.425926 0.795181
211 DTA 0.425743 0.779221
212 3AM 0.423077 0.891892
213 KAA 0.421488 0.747253
214 GSU 0.421488 0.752809
215 J7C 0.420561 0.7625
216 NSS 0.420168 0.772727
217 DZD 0.419118 0.875
218 FDA 0.418919 0.825581
219 A7D 0.418182 0.792208
220 ARU 0.416667 0.807229
221 6MZ 0.416667 0.893333
222 6FA 0.416107 0.855422
223 8X1 0.415254 0.747253
224 AV2 0.413793 0.833333
225 SAI 0.412281 0.728395
226 HFD 0.412281 0.860759
227 JSQ 0.412281 0.860759
228 4TA 0.411765 0.821429
229 AMP NAD 0.411765 0.87013
230 DSH 0.411215 0.740741
231 P1H 0.410959 0.865854
232 5X8 0.410714 0.75641
233 SMM 0.410256 0.72093
234 P5A 0.409836 0.73913
235 62F 0.409091 0.9
236 6IA 0.408696 0.875
237 V3L 0.408696 0.881579
238 SAM 0.408696 0.72619
239 0UM 0.408333 0.756098
240 A3N 0.407407 0.779221
241 NO7 0.40678 0.871795
242 ZAS 0.40566 0.7375
243 NDC 0.405405 0.839506
244 AAT 0.405172 0.722892
245 B1U 0.404762 0.712766
246 Y3J 0.40404 0.697368
247 SA8 0.403509 0.743902
248 MHZ 0.401786 0.752941
249 NA7 0.401639 0.896104
250 G A A A 0.40146 0.839506
251 FAD 0.401316 0.865854
252 SFD 0.401316 0.747368
253 FAS 0.401316 0.865854
254 FNK 0.4 0.818182
255 2AM 0.4 0.905405
Ligand no: 2; Ligand: GN1 GN4 KDO KDO; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
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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