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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...
KDO KDO GN4 GN1 A:401;
B:401;
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 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: GA7; Similar ligands found: 239
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 5AL 0.598039 0.894737
7 B4P 0.597938 0.932432
8 AP5 0.597938 0.932432
9 ADP 0.597938 0.906667
10 ACP 0.59596 0.907895
11 AN2 0.591837 0.894737
12 AT4 0.591837 0.871795
13 PRX 0.59 0.907895
14 SRP 0.586538 0.896104
15 CA0 0.585859 0.883117
16 ADX 0.585859 0.819277
17 AMP 0.585106 0.905405
18 A 0.585106 0.905405
19 8QN 0.584906 0.894737
20 SAP 0.584158 0.860759
21 AGS 0.584158 0.860759
22 ABM 0.583333 0.906667
23 50T 0.58 0.894737
24 ATP 0.58 0.906667
25 HEJ 0.58 0.906667
26 ATF 0.576923 0.871795
27 AR6 0.574257 0.906667
28 APR 0.574257 0.906667
29 AQP 0.574257 0.906667
30 5FA 0.574257 0.906667
31 ACQ 0.572816 0.907895
32 AP2 0.571429 0.896104
33 A12 0.571429 0.896104
34 AD9 0.568627 0.883117
35 PAJ 0.564815 0.898734
36 TXA 0.558559 0.896104
37 ANP 0.557692 0.883117
38 6YZ 0.556604 0.907895
39 4AD 0.550459 0.884615
40 SRA 0.546392 0.858974
41 DAL AMP 0.546296 0.87013
42 AHX 0.545455 0.886076
43 PTJ 0.544643 0.8625
44 APC 0.543689 0.896104
45 5SV 0.541284 0.8625
46 9X8 0.540541 0.884615
47 OAD 0.540541 0.907895
48 AU1 0.539216 0.883117
49 ADV 0.538462 0.896104
50 RBY 0.538462 0.896104
51 ADQ 0.536364 0.933333
52 AMO 0.536364 0.896104
53 LAD 0.535714 0.851852
54 A22 0.53211 0.92
55 DLL 0.531532 0.894737
56 3OD 0.530973 0.907895
57 ME8 0.530973 0.853659
58 FYA 0.530973 0.92
59 YAP 0.530435 0.884615
60 T99 0.528302 0.871795
61 TAT 0.528302 0.871795
62 9ZD 0.527273 0.85
63 9ZA 0.527273 0.85
64 25A 0.527273 0.906667
65 OOB 0.527273 0.894737
66 3UK 0.526786 0.883117
67 48N 0.525 0.886076
68 A1R 0.522523 0.897436
69 A3R 0.522523 0.897436
70 B5V 0.522124 0.871795
71 00A 0.517857 0.85
72 NB8 0.517544 0.8625
73 BIS 0.517544 0.85
74 1ZZ 0.517544 0.831325
75 SON 0.514563 0.871795
76 XAH 0.512821 0.831325
77 ADP PO3 0.509434 0.88
78 WAQ 0.508772 0.85
79 PR8 0.508772 0.841463
80 ALF ADP 0.504587 0.814815
81 ADP ALF 0.504587 0.814815
82 MAP 0.504505 0.860759
83 B5Y 0.504274 0.884615
84 B5M 0.504274 0.884615
85 FA5 0.504274 0.896104
86 AP0 0.5 0.886076
87 ADJ 0.5 0.821429
88 GAP 0.5 0.858974
89 25L 0.5 0.92
90 DQV 0.495868 0.92
91 GTA 0.495868 0.853659
92 4UV 0.495798 0.860759
93 9SN 0.495726 0.839506
94 LAQ 0.491803 0.788235
95 LMS 0.49 0.776471
96 YLP 0.487805 0.833333
97 4UU 0.487603 0.860759
98 ADP VO4 0.486486 0.87013
99 VO4 ADP 0.486486 0.87013
100 NXX 0.483871 0.896104
101 TXD 0.483871 0.873418
102 UP5 0.483871 0.884615
103 4UW 0.483871 0.851852
104 DND 0.483871 0.896104
105 TYR AMP 0.483333 0.860759
106 A3D 0.480916 0.907895
107 G3A 0.479339 0.8625
108 JB6 0.478632 0.873418
109 TSB 0.477876 0.790698
110 COD 0.476923 0.847059
111 YLC 0.47619 0.853659
112 YLB 0.47619 0.855422
113 5AS 0.47619 0.772727
114 4TC 0.47619 0.886076
115 G5P 0.47541 0.8625
116 ADP BMA 0.474138 0.907895
117 NAX 0.472 0.864198
118 NAI 0.472 0.873418
119 6V0 0.472 0.8625
120 TAD 0.471545 0.851852
121 AMP DBH 0.471074 0.883117
122 54H 0.469027 0.761364
123 VMS 0.469027 0.761364
124 IOT 0.46875 0.802326
125 OMR 0.468254 0.843373
126 TXE 0.468254 0.873418
127 TYM 0.468254 0.896104
128 NAE 0.466667 0.909091
129 AOC 0.466019 0.789474
130 T5A 0.465116 0.855422
131 UPA 0.464567 0.897436
132 A5A 0.464286 0.77907
133 NAQ 0.463235 0.8625
134 SFG 0.462963 0.74359
135 MYR AMP 0.462185 0.809524
136 AYB 0.461538 0.845238
137 A4P 0.460938 0.813953
138 F2R 0.458015 0.833333
139 A A 0.457627 0.906667
140 ADN 0.457447 0.835616
141 RAB 0.457447 0.835616
142 XYA 0.457447 0.835616
143 52H 0.45614 0.752809
144 M2T 0.454545 0.75
145 ATP A A A 0.454545 0.893333
146 BTX 0.454545 0.790698
147 NAD 0.454545 0.894737
148 139 0.453846 0.864198
149 YLA 0.453846 0.811765
150 7MC 0.453125 0.855422
151 BT5 0.451128 0.781609
152 CNA 0.450382 0.896104
153 YLY 0.448529 0.845238
154 5N5 0.447917 0.810811
155 SSA 0.447368 0.793103
156 2A5 0.445455 0.883117
157 AF3 ADP 3PG 0.445312 0.807229
158 AHZ 0.444444 0.788235
159 EP4 0.444444 0.769231
160 LSS 0.444444 0.775281
161 A4D 0.443299 0.810811
162 5CD 0.443299 0.773333
163 PAP 0.441441 0.893333
164 ATR 0.441441 0.88
165 3DH 0.441176 0.766234
166 LPA AMP 0.440945 0.767442
167 ITT 0.440367 0.855263
168 ARG AMP 0.44 0.8
169 7MD 0.44 0.853659
170 5CA 0.439655 0.793103
171 53H 0.439655 0.752809
172 A3P 0.439252 0.88
173 N0B 0.438849 0.833333
174 M24 0.437956 0.819277
175 G5A 0.4375 0.772727
176 80F 0.437037 0.833333
177 LEU LMS 0.436975 0.766667
178 MTA 0.435644 0.789474
179 FB0 0.434483 0.818182
180 IMO 0.433962 0.842105
181 EAD 0.432624 0.864198
182 DSZ 0.432203 0.772727
183 7D5 0.431373 0.844156
184 A2R 0.431034 0.894737
185 NDE 0.430556 0.871795
186 7D3 0.429907 0.846154
187 S4M 0.429907 0.72093
188 6AD 0.429825 0.851852
189 PPS 0.429825 0.797619
190 9K8 0.429752 0.709677
191 ZID 0.428571 0.883117
192 NVA LMS 0.428571 0.766667
193 AR6 AR6 0.428571 0.881579
194 6RE 0.428571 0.753086
195 YSA 0.427419 0.772727
196 7D4 0.427273 0.846154
197 A2P 0.425926 0.866667
198 MAO 0.425926 0.795181
199 DTA 0.425743 0.779221
200 3AM 0.423077 0.891892
201 GSU 0.421488 0.752809
202 KAA 0.421488 0.747253
203 J7C 0.420561 0.7625
204 NSS 0.420168 0.772727
205 DZD 0.419118 0.875
206 FDA 0.418919 0.825581
207 A7D 0.418182 0.792208
208 ARU 0.416667 0.807229
209 6FA 0.416107 0.855422
210 8X1 0.415254 0.747253
211 AV2 0.413793 0.833333
212 HFD 0.412281 0.860759
213 SAI 0.412281 0.728395
214 AMP NAD 0.411765 0.87013
215 4TA 0.411765 0.821429
216 DSH 0.411215 0.740741
217 P1H 0.410959 0.865854
218 5X8 0.410714 0.75641
219 SMM 0.410256 0.72093
220 P5A 0.409836 0.73913
221 62F 0.409091 0.9
222 SAM 0.408696 0.72619
223 V3L 0.408696 0.881579
224 6IA 0.408696 0.875
225 0UM 0.408333 0.756098
226 A3N 0.407407 0.779221
227 ZAS 0.40566 0.7375
228 NDC 0.405405 0.839506
229 AAT 0.405172 0.722892
230 Y3J 0.40404 0.697368
231 SA8 0.403509 0.743902
232 MHZ 0.401786 0.752941
233 NA7 0.401639 0.896104
234 G A A A 0.40146 0.839506
235 FAS 0.401316 0.865854
236 FAD 0.401316 0.865854
237 SFD 0.401316 0.747368
238 FNK 0.4 0.818182
239 2AM 0.4 0.905405
Ligand no: 2; Ligand: KDO KDO GN4 GN1; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 KDO KDO GN4 GN1 1 1
2 KDO GP4 KDO KDO GP1 0.632812 0.901639
3 PA1 PO4 FTT FTT GCS FTT PO4 KDO MYR 0.488095 0.895522
4 KDO KDO KDA 0.429752 0.672131
5 KDA KDO KDO 0.429752 0.672131
6 KDO KDO KDO 0.423729 0.666667
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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