Receptor
PDB id Resolution Class Description Source Keywords
5E4F 2.1 Å EC: 3.4.21.98 THE SPRING ALPHA-HELIX COORDINATES MULTIPLE MODES OF HCV NS3 ACTION HEPATITIS C VIRUS GENOTYPE 1B (ISOLATEORGANISM_COMMON: HCV HCV NS3 HELICASE TRANSITION STATE HYDROLASE
Ref.: THE SPRING ALPHA-HELIX COORDINATES MULTIPLE MODES O (HEPATITIS C VIRUS) NS3 HELICASE ACTION. J.BIOL.CHEM. V. 291 14499 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG B:703;
A:703;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
ALF ADP B:701;
A:701;
 Valid;
Valid;
 none;
none;
 submit data
527.153 n/a P(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5E4F 2.1 Å EC: 3.4.21.98 THE SPRING ALPHA-HELIX COORDINATES MULTIPLE MODES OF HCV NS3 ACTION HEPATITIS C VIRUS GENOTYPE 1B (ISOLATEORGANISM_COMMON: HCV HCV NS3 HELICASE TRANSITION STATE HYDROLASE
Ref.: THE SPRING ALPHA-HELIX COORDINATES MULTIPLE MODES O (HEPATITIS C VIRUS) NS3 HELICASE ACTION. J.BIOL.CHEM. V. 291 14499 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5E4F - ALF ADP n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 5E4F - ALF ADP n/a n/a
2 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
3 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
4 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
5 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
6 4OKS Kd = 33 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 5E4F - ALF ADP n/a n/a
2 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
3 3O8D - ADP BEF n/a n/a
4 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
5 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
6 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
7 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
8 4OK5 ic50 = 31 uM 2T2 C19 H15 N O2 C#Cc1cccc(....
9 4OK3 ic50 = 71 uM 2SY C17 H14 Cl N O2 c1ccc2c(c1....
10 4OK6 ic50 = 14 uM 2T7 C18 H16 N2 O5 COc1ccc(cc....
11 4OJQ ic50 = 500 uM 2SX C10 H8 Br N O2 c1cc2c(cc1....
12 4OKS Kd = 33 uM 2T9 C24 H22 N4 O5 COc1ccc(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALF ADP; Similar ligands found: 349
No: Ligand ECFP6 Tc MDL keys Tc
1 ALF ADP 1 1
2 ADP PO3 0.8 0.918919
3 ATP MG 0.8 0.918919
4 ADP BEF 0.794872 0.918919
5 ADP MG 0.794872 0.918919
6 BEF ADP 0.790123 0.92
7 VO4 ADP 0.761905 0.896104
8 ANP MG 0.72093 0.883117
9 AMP MG 0.717949 0.905405
10 AF3 ADP 3PG 0.707071 0.961039
11 ADP BMA 0.703297 0.871795
12 GAP 0.697674 0.871795
13 AMP 0.683544 0.868421
14 A 0.683544 0.868421
15 A2D 0.679012 0.87013
16 ADP 0.674699 0.87013
17 ATP A 0.666667 0.906667
18 ATP A A A 0.666667 0.906667
19 BA3 0.662651 0.87013
20 ABM 0.658537 0.846154
21 45A 0.658537 0.846154
22 APC MG 0.655172 0.894737
23 AP5 0.654762 0.87013
24 B4P 0.654762 0.87013
25 AN2 0.647059 0.858974
26 AT4 0.647059 0.8375
27 AP2 0.642857 0.8375
28 A12 0.642857 0.8375
29 DAL AMP 0.641304 0.883117
30 AR6 AR6 0.64 0.894737
31 M33 0.639535 0.858974
32 SRA 0.634146 0.825
33 ATP 0.632184 0.87013
34 HEJ 0.632184 0.87013
35 ACP 0.632184 0.848101
36 AHZ 0.627451 0.8
37 APC 0.625 0.8375
38 ALF ADP 3PG 0.625 0.961039
39 AQP 0.625 0.87013
40 APR 0.625 0.87013
41 5FA 0.625 0.87013
42 AR6 0.625 0.87013
43 AU1 0.62069 0.848101
44 ADX 0.62069 0.788235
45 CA0 0.62069 0.848101
46 AD9 0.617977 0.871795
47 AGS 0.617977 0.82716
48 KG4 0.613636 0.848101
49 50T 0.613636 0.858974
50 MYR AMP 0.612245 0.8
51 ATF 0.608696 0.909091
52 PRX 0.606742 0.825
53 ACQ 0.604396 0.848101
54 ANP 0.604396 0.848101
55 T99 0.604396 0.8375
56 TAT 0.604396 0.8375
57 NAD IBO 0.603774 0.894737
58 NAD TDB 0.603774 0.894737
59 ADV 0.6 0.8375
60 RBY 0.6 0.8375
61 AMP DBH 0.588235 0.848101
62 4TA 0.585586 0.790698
63 6YZ 0.585106 0.848101
64 LMS 0.583333 0.767442
65 V2G 0.580645 0.807229
66 5AL 0.580645 0.858974
67 8LE 0.580645 0.82716
68 HQG 0.578947 0.858974
69 A1R 0.57732 0.817073
70 SON 0.573034 0.8375
71 A22 0.572917 0.858974
72 MAP 0.572917 0.85
73 AMP NAD 0.571429 0.883117
74 AOC 0.569767 0.779221
75 SRP 0.568421 0.8375
76 8LH 0.568421 0.8375
77 OZV 0.56701 0.87013
78 5SV 0.56701 0.785714
79 GDP ALF 0.565657 0.9125
80 PO4 PO4 A A A A PO4 0.565657 0.88
81 9X8 0.565657 0.82716
82 ARG AMP 0.561905 0.790698
83 A3R 0.561224 0.817073
84 ADQ 0.561224 0.848101
85 8LQ 0.556701 0.8375
86 QA7 0.556701 0.82716
87 NAJ PZO 0.556522 0.829268
88 JNT 0.555556 0.848101
89 Z5A 0.554622 0.764045
90 BIS 0.554455 0.886076
91 XYA 0.551282 0.776316
92 ADN 0.551282 0.776316
93 RAB 0.551282 0.776316
94 9ZD 0.55102 0.817073
95 25A 0.55102 0.87013
96 8QN 0.55102 0.858974
97 9ZA 0.55102 0.817073
98 OOB 0.55102 0.858974
99 OAD 0.55 0.848101
100 AFH 0.54717 0.864198
101 LPA AMP 0.546296 0.8
102 PAJ 0.545455 0.797619
103 4AD 0.545455 0.85
104 AMO 0.545455 0.8375
105 5AS 0.544444 0.725275
106 NAD 0.54386 0.883117
107 9SN 0.543689 0.875
108 H1Q 0.543478 0.881579
109 DLL 0.54 0.858974
110 AHX 0.54 0.807229
111 00A 0.54 0.8625
112 JB6 0.539216 0.817073
113 TXA 0.539216 0.8375
114 3OD 0.539216 0.848101
115 1ZZ 0.539216 0.77907
116 NAJ PYZ 0.537815 0.833333
117 5N5 0.5375 0.753247
118 3UK 0.534653 0.848101
119 A3D 0.534483 0.871795
120 25L 0.533981 0.858974
121 5CD 0.530864 0.786667
122 A4D 0.530864 0.753247
123 PR8 0.529412 0.788235
124 LAD 0.529412 0.797619
125 NAE 0.529412 0.85
126 B5V 0.529412 0.8375
127 WAQ 0.529412 0.817073
128 PTJ 0.524272 0.807229
129 NB8 0.524272 0.807229
130 FYA 0.524272 0.835443
131 ME8 0.524272 0.77907
132 KMQ 0.52381 0.8375
133 NAQ 0.512397 0.829268
134 EP4 0.511905 0.716049
135 G5A 0.510417 0.725275
136 FA5 0.509434 0.8375
137 B5Y 0.509434 0.82716
138 B5M 0.509434 0.82716
139 G3A 0.509259 0.807229
140 ZID 0.508197 0.871795
141 M2T 0.505882 0.719512
142 DTA 0.505882 0.746835
143 3DH 0.505747 0.734177
144 XAH 0.504673 0.77907
145 G5P 0.504587 0.807229
146 GA7 0.504587 0.814815
147 DND 0.5 0.860759
148 A3P 0.5 0.868421
149 GTA 0.5 0.8
150 MTA 0.5 0.734177
151 DQV 0.5 0.858974
152 4UV 0.5 0.82716
153 NAI 0.5 0.817073
154 PAP 0.5 0.857143
155 OMR 0.495575 0.770115
156 TXE 0.495575 0.817073
157 TSB 0.49505 0.741573
158 A5A 0.494949 0.75
159 7D5 0.494253 0.7875
160 AP0 0.491228 0.807229
161 48N 0.491071 0.807229
162 7MD 0.490909 0.77907
163 4UU 0.490909 0.82716
164 LEU LMS 0.490385 0.717391
165 SSA 0.49 0.725275
166 2A5 0.489583 0.802469
167 7D3 0.48913 0.790123
168 6RE 0.488889 0.722892
169 6V0 0.486726 0.807229
170 UP5 0.486726 0.82716
171 TXD 0.486726 0.817073
172 NAX 0.486726 0.788235
173 TAD 0.486486 0.797619
174 VMS 0.485149 0.733333
175 54H 0.485149 0.733333
176 52H 0.485149 0.725275
177 ATR 0.484536 0.844156
178 NDE 0.484375 0.860759
179 A2P 0.483871 0.855263
180 3AM 0.483146 0.831169
181 TYM 0.482456 0.8375
182 LAQ 0.482143 0.77907
183 9K8 0.481132 0.758242
184 53H 0.480392 0.725275
185 8X1 0.480392 0.702128
186 5CA 0.480392 0.725275
187 N01 0.479339 0.883117
188 NMN AMP PO4 0.478992 0.85
189 T5A 0.478632 0.761364
190 139 0.478632 0.788235
191 4TC 0.478261 0.807229
192 J7C 0.478261 0.710843
193 L3W 0.478261 0.8375
194 A3N 0.478261 0.725
195 YLP 0.477876 0.761364
196 ZAS 0.477778 0.75
197 NDC 0.476923 0.829268
198 ALF 5GP 0.475248 0.9125
199 A4P 0.474138 0.744444
200 NAD BBN 0.474074 0.823529
201 4UW 0.473684 0.797619
202 S4M 0.473118 0.655556
203 GJV 0.473118 0.714286
204 P5A 0.471698 0.694737
205 ENQ 0.471698 0.868421
206 GSU 0.471698 0.725275
207 NSS 0.471154 0.744444
208 DSZ 0.471154 0.725275
209 LSS 0.471154 0.709677
210 F2R 0.470588 0.761364
211 7D4 0.46875 0.790123
212 MAO 0.468085 0.704545
213 DSH 0.467391 0.690476
214 NAD CJ3 0.467153 0.795455
215 COD 0.466667 0.736264
216 NVA LMS 0.466667 0.72043
217 ADJ 0.466102 0.770115
218 YLB 0.465517 0.761364
219 YLC 0.465517 0.77907
220 UPA 0.465517 0.817073
221 7MC 0.465517 0.761364
222 5X8 0.463918 0.725
223 IMO 0.462366 0.831169
224 CNA 0.462185 0.860759
225 V3L 0.46 0.87013
226 NWW 0.458824 0.697368
227 KAA 0.457944 0.702128
228 IOT 0.457627 0.752809
229 6MZ 0.457447 0.833333
230 A2R 0.456311 0.858974
231 2AM 0.455556 0.820513
232 PPS 0.455446 0.767442
233 8PZ 0.454545 0.725275
234 CNV FAD 0.453901 0.73913
235 YLA 0.453782 0.761364
236 ITT 0.453608 0.820513
237 COA FLC 0.452381 0.755556
238 5AD 0.451219 0.706667
239 AV2 0.45098 0.822785
240 FAD NBT 0.450704 0.701031
241 YSA 0.45045 0.725275
242 B1U 0.45045 0.705263
243 SAH 0.45 0.707317
244 AYB 0.45 0.752809
245 O02 0.45 0.807229
246 JSQ 0.45 0.897436
247 HFD 0.45 0.897436
248 SFG 0.44898 0.7125
249 GDP AF3 0.448598 0.9125
250 FAD CNX 0.448276 0.68
251 M24 0.448 0.853659
252 4YB 0.447368 0.709677
253 80F 0.447154 0.761364
254 Y3J 0.447059 0.756757
255 7D7 0.445783 0.705128
256 SAM 0.445545 0.678161
257 PAX 0.445312 0.770115
258 P6G FDA 0.445205 0.73913
259 P33 FDA 0.445205 0.715789
260 J4G 0.444444 0.82716
261 A7D 0.443299 0.7375
262 BTX 0.442623 0.761364
263 GDP BEF 0.442308 0.839506
264 K3K 0.441441 0.740741
265 6AD 0.441176 0.797619
266 OVE 0.44086 0.790123
267 SA8 0.44 0.674419
268 DZD 0.439024 0.797619
269 BT5 0.439024 0.752809
270 MHZ 0.438776 0.648352
271 NAD NDT 0.438356 0.714286
272 GTP MG 0.438095 0.8375
273 71V 0.4375 0.795181
274 FAD T2C 0.436242 0.701031
275 A3G 0.43617 0.7375
276 6C6 0.435644 0.792683
277 SAI 0.435644 0.719512
278 CUU 0.434343 0.846154
279 DAT 0.434343 0.790123
280 K3E 0.433628 0.731707
281 NDP DTT 0.432836 0.781609
282 SMM 0.432692 0.674157
283 V47 0.432692 0.74359
284 DAL FAD PER 0.432432 0.715789
285 WSA 0.432203 0.733333
286 7C5 0.429825 0.756098
287 NO7 0.428571 0.814815
288 KOY 0.42735 0.7625
289 AAT 0.427184 0.674419
290 EEM 0.427184 0.697674
291 NAP 0.426357 0.871795
292 NAJ 0.42623 0.883117
293 A5D 0.425743 0.746835
294 YLY 0.425197 0.752809
295 PGS 0.424242 0.795181
296 TAP 0.423077 0.839506
297 NA7 0.422018 0.8375
298 D4F 0.421875 0.77907
299 NEC 0.421053 0.6875
300 D5M 0.421053 0.7875
301 DA 0.421053 0.7875
302 QXP 0.420561 0.692308
303 GEK 0.420561 0.722892
304 AVV 0.420561 0.875
305 649 0.420168 0.694737
306 EAD 0.419847 0.788235
307 NA0 0.419847 0.860759
308 NIA 0.419355 0.761905
309 NHD 0.419355 0.858974
310 S7M 0.419048 0.678161
311 P1H 0.41791 0.770115
312 DTP 0.417476 0.790123
313 6IA 0.417476 0.755814
314 3AT 0.417476 0.846154
315 FAD NBA 0.415584 0.68
316 N0B 0.415385 0.761364
317 38V 0.415385 0.77907
318 A3S 0.414141 0.746835
319 C2R 0.413043 0.7875
320 AMZ 0.413043 0.797468
321 ARU 0.412844 0.797619
322 NFD 0.412698 0.910256
323 LQJ 0.412281 0.846154
324 GGZ 0.411215 0.744186
325 101 0.410526 0.7875
326 2SA 0.409524 0.814815
327 A6D 0.409091 0.709302
328 QXG 0.409091 0.684783
329 K15 0.409091 0.651685
330 NWQ 0.408602 0.679487
331 M7G A2M G 0.407895 0.731183
332 6K6 0.407407 0.833333
333 N5O 0.40625 0.703704
334 A3T 0.405941 0.75641
335 BUA COA 0.405797 0.73913
336 K2K 0.405405 0.682353
337 R2V 0.405405 0.692308
338 8Q2 0.404959 0.702128
339 AIR 0.404494 0.805195
340 0UM 0.40367 0.666667
341 6FA 0.402878 0.761364
342 AAM 0.402062 0.868421
343 FB0 0.40146 0.712766
344 6NA COA 0.401408 0.723404
345 K2H 0.4 0.698795
346 ACK 0.4 0.792208
347 7DD 0.4 0.857143
348 APC G U 0.4 0.795181
349 62X 0.4 0.637363
Similar Ligands (3D)
Ligand no: 1; Ligand: ALF ADP; Similar ligands found: 6
No: Ligand Similarity coefficient
1 ADP ALF 0.9887
2 GTP 0.9332
3 DGT 0.8890
4 CTP 0.8743
5 MGT 0.8717
6 DCP 0.8568
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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