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
1018.67 n/a P(=O)...
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: GA7; Similar ligands found: 263
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 B4P 0.597938 0.932432
10 ADP 0.597938 0.906667
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 CA0 0.585859 0.883117
18 ADX 0.585859 0.819277
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 45A 0.583333 0.906667
24 ABM 0.583333 0.906667
25 50T 0.58 0.894737
26 ATP 0.58 0.906667
27 KG4 0.58 0.883117
28 HEJ 0.58 0.906667
29 ATF 0.576923 0.871795
30 QA7 0.575472 0.884615
31 AR6 0.574257 0.906667
32 AQP 0.574257 0.906667
33 APR 0.574257 0.906667
34 5FA 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 AMP MG 0.5625 0.891892
42 JNT 0.559633 0.933333
43 TXA 0.558559 0.896104
44 ANP 0.557692 0.883117
45 6YZ 0.556604 0.907895
46 OZV 0.555556 0.906667
47 APC MG 0.553398 0.857143
48 4AD 0.550459 0.884615
49 SRA 0.546392 0.858974
50 DAL AMP 0.546296 0.87013
51 AHX 0.545455 0.886076
52 PTJ 0.544643 0.8625
53 APC 0.543689 0.896104
54 5SV 0.541284 0.8625
55 OAD 0.540541 0.907895
56 9X8 0.540541 0.884615
57 AU1 0.539216 0.883117
58 ADV 0.538462 0.896104
59 RBY 0.538462 0.896104
60 HQG 0.537037 0.894737
61 AMO 0.536364 0.896104
62 ADQ 0.536364 0.933333
63 LAD 0.535714 0.851852
64 A22 0.53211 0.92
65 DLL 0.531532 0.894737
66 3OD 0.530973 0.907895
67 FYA 0.530973 0.92
68 ME8 0.530973 0.853659
69 ADP MG 0.529412 0.88
70 ADP BEF 0.529412 0.88
71 TAT 0.528302 0.871795
72 T99 0.528302 0.871795
73 9ZD 0.527273 0.85
74 OOB 0.527273 0.894737
75 9ZA 0.527273 0.85
76 25A 0.527273 0.906667
77 3UK 0.526786 0.883117
78 48N 0.525 0.886076
79 A3R 0.522523 0.897436
80 A1R 0.522523 0.897436
81 B5V 0.522124 0.871795
82 00A 0.517857 0.85
83 BIS 0.517544 0.85
84 NB8 0.517544 0.8625
85 1ZZ 0.517544 0.831325
86 SON 0.514563 0.871795
87 XAH 0.512821 0.831325
88 ADP PO3 0.509434 0.88
89 ATP MG 0.509434 0.88
90 V2G 0.509259 0.8625
91 WAQ 0.508772 0.85
92 PR8 0.508772 0.841463
93 BEF ADP 0.504673 0.857143
94 ALF ADP 0.504587 0.814815
95 MAP 0.504505 0.860759
96 B5Y 0.504274 0.884615
97 KMQ 0.504274 0.896104
98 B5M 0.504274 0.884615
99 FA5 0.504274 0.896104
100 GAP 0.5 0.858974
101 ADJ 0.5 0.821429
102 25L 0.5 0.92
103 AP0 0.5 0.886076
104 GTA 0.495868 0.853659
105 DQV 0.495868 0.92
106 4UV 0.495798 0.860759
107 9SN 0.495726 0.839506
108 LAQ 0.491803 0.788235
109 VO4 ADP 0.490909 0.858974
110 ANP MG 0.490909 0.87013
111 LMS 0.49 0.776471
112 YLP 0.487805 0.833333
113 4UU 0.487603 0.860759
114 UP5 0.483871 0.884615
115 TXD 0.483871 0.873418
116 DND 0.483871 0.896104
117 4UW 0.483871 0.851852
118 A3D 0.480916 0.907895
119 G3A 0.479339 0.8625
120 JB6 0.478632 0.873418
121 TSB 0.477876 0.790698
122 COD 0.476923 0.847059
123 YLC 0.47619 0.853659
124 L3W 0.47619 0.871795
125 4TC 0.47619 0.886076
126 YLB 0.47619 0.855422
127 5AS 0.47619 0.772727
128 G5P 0.47541 0.8625
129 ADP BMA 0.474138 0.907895
130 NAX 0.472 0.864198
131 NAI 0.472 0.873418
132 6V0 0.472 0.8625
133 TAD 0.471545 0.851852
134 AMP DBH 0.471074 0.883117
135 VMS 0.469027 0.761364
136 54H 0.469027 0.761364
137 IOT 0.46875 0.802326
138 OMR 0.468254 0.843373
139 TYM 0.468254 0.896104
140 TXE 0.468254 0.873418
141 NAE 0.466667 0.909091
142 AOC 0.466019 0.789474
143 T5A 0.465116 0.855422
144 UPA 0.464567 0.897436
145 A5A 0.464286 0.77907
146 NAQ 0.463235 0.8625
147 SFG 0.462963 0.74359
148 MYR AMP 0.462185 0.809524
149 AYB 0.461538 0.845238
150 A4P 0.460938 0.813953
151 F2R 0.458015 0.833333
152 XYA 0.457447 0.835616
153 ADN 0.457447 0.835616
154 RAB 0.457447 0.835616
155 52H 0.45614 0.752809
156 NAD 0.454545 0.894737
157 ATP A 0.454545 0.893333
158 BTX 0.454545 0.790698
159 ATP A A A 0.454545 0.893333
160 M2T 0.454545 0.75
161 139 0.453846 0.864198
162 YLA 0.453846 0.811765
163 7MC 0.453125 0.855422
164 BT5 0.451128 0.781609
165 CNA 0.450382 0.896104
166 YLY 0.448529 0.845238
167 5N5 0.447917 0.810811
168 SSA 0.447368 0.793103
169 2A5 0.445455 0.883117
170 ALF ADP 3PG 0.445312 0.807229
171 AF3 ADP 3PG 0.445312 0.807229
172 LSS 0.444444 0.775281
173 EP4 0.444444 0.769231
174 AHZ 0.444444 0.788235
175 A4D 0.443299 0.810811
176 5CD 0.443299 0.773333
177 PAP 0.441441 0.893333
178 ATR 0.441441 0.88
179 3DH 0.441176 0.766234
180 LPA AMP 0.440945 0.767442
181 ITT 0.440367 0.855263
182 7MD 0.44 0.853659
183 ARG AMP 0.44 0.8
184 53H 0.439655 0.752809
185 5CA 0.439655 0.793103
186 A3P 0.439252 0.88
187 N0B 0.438849 0.833333
188 M24 0.437956 0.819277
189 G5A 0.4375 0.772727
190 80F 0.437037 0.833333
191 LEU LMS 0.436975 0.764045
192 H1Q 0.436364 0.868421
193 MTA 0.435644 0.789474
194 FB0 0.434483 0.818182
195 IMO 0.433962 0.842105
196 EAD 0.432624 0.864198
197 DSZ 0.432203 0.772727
198 7D5 0.431373 0.844156
199 A2R 0.431034 0.894737
200 NAD TDB 0.430769 0.881579
201 NAD IBO 0.430769 0.881579
202 NDE 0.430556 0.871795
203 S4M 0.429907 0.72093
204 7D3 0.429907 0.846154
205 6AD 0.429825 0.851852
206 PPS 0.429825 0.797619
207 9K8 0.429752 0.709677
208 6RE 0.428571 0.753086
209 ZID 0.428571 0.883117
210 AR6 AR6 0.428571 0.881579
211 NVA LMS 0.428571 0.766667
212 YSA 0.427419 0.772727
213 7D4 0.427273 0.846154
214 MAO 0.425926 0.795181
215 A2P 0.425926 0.866667
216 DTA 0.425743 0.779221
217 D4F 0.42446 0.809524
218 3AM 0.423077 0.891892
219 GSU 0.421488 0.752809
220 KAA 0.421488 0.747253
221 J7C 0.420561 0.7625
222 NSS 0.420168 0.772727
223 DZD 0.419118 0.875
224 FDA 0.418919 0.825581
225 A7D 0.418182 0.792208
226 ARU 0.416667 0.807229
227 6MZ 0.416667 0.893333
228 6FA 0.416107 0.855422
229 8X1 0.415254 0.747253
230 AV2 0.413793 0.833333
231 O02 0.412281 0.8625
232 SAI 0.412281 0.728395
233 JSQ 0.412281 0.860759
234 HFD 0.412281 0.860759
235 4TA 0.411765 0.821429
236 AMP NAD 0.411765 0.87013
237 DSH 0.411215 0.740741
238 P1H 0.410959 0.865854
239 5X8 0.410714 0.75641
240 SMM 0.410256 0.72093
241 P5A 0.409836 0.73913
242 62F 0.409091 0.9
243 SAM 0.408696 0.72619
244 6IA 0.408696 0.875
245 V3L 0.408696 0.881579
246 38V 0.408451 0.853659
247 0UM 0.408333 0.756098
248 A3N 0.407407 0.779221
249 NO7 0.40678 0.871795
250 ZAS 0.40566 0.7375
251 NDC 0.405405 0.839506
252 AAT 0.405172 0.722892
253 B1U 0.404762 0.712766
254 Y3J 0.40404 0.697368
255 SA8 0.403509 0.743902
256 MHZ 0.401786 0.752941
257 NA7 0.401639 0.896104
258 FAS 0.401316 0.865854
259 FAD 0.401316 0.865854
260 SFD 0.401316 0.747368
261 2AM 0.4 0.905405
262 NWW 0.4 0.72973
263 FNK 0.4 0.818182
Ligand no: 2; Ligand: GN1 GN4 KDO KDO; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 GN1 GN4 KDO KDO 1 1
2 GP1 GP4 KDO KDO KDO 0.469388 0.833333
3 GP1 Z9M KDO KDO KDO 0.457516 0.833333
4 KDA KDO KDO 0.419847 0.617647
5 KDO KDO KDO 0.4 0.615385
Similar Ligands (3D)
Ligand no: 1; Ligand: GA7; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: GN1 GN4 KDO KDO; 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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