Receptor
PDB id Resolution Class Description Source Keywords
4b76 2.14 Å EC: 3.4.21.98 DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULATION OF HCV NS3 PROTEIN FUNCTION HEPATITIS C VIRUS (ISOLATE BK) HYDROLASE HELICASE-PROTEASE ALLOSTERIC POCKET FUSION PROT
Ref.: DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULA HCV NS3 PROTEIN FUNCTION. NAT.CHEM.BIOL. V. 8 920 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PW1 A:1721;
B:1721;
 Valid;
Valid;
 none;
none;
 Kd = 29 uM
236.237 C13 H12 F2 N O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B74 2.18 Å EC: 3.4.21.98 DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULATION OF HCV NS3 PROTEIN FUNCTION HEPATITIS C VIRUS (ISOLATE BK) HYDROLASE HCV HELICASE-PROTEASE ALLOSTERIC POCKET FUSION
Ref.: DISCOVERY OF AN ALLOSTERIC MECHANISM FOR THE REGULA HCV NS3 PROTEIN FUNCTION NAT.CHEM.BIOL. V. 8 920 2012
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
2 3O8D - ADP BEF n/a n/a
3 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
4 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
5 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
6 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4B71 - DJL C15 H16 Cl F N O CC[C@H](c1....
2 3O8D - ADP BEF n/a n/a
3 4B6E - 10L C7 H7 N3 c1cc2cn[nH....
4 4B73 Kd = 0.062 uM 4VA C19 H23 Cl F N2 O2 CC[C@H](c1....
5 4B74 Kd = 0.022 uM 1LH C21 H29 Cl F N3 O2 CC[C@H](c1....
6 4B76 Kd = 29 uM PW1 C13 H12 F2 N O c1ccc(cc1)....
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: PW1; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 PW1 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: PW1; Similar ligands found: 316
No: Ligand Similarity coefficient
1 7ZL 0.9517
2 DJL 0.9466
3 0OO 0.9405
4 4WF 0.9386
5 NWL 0.9327
6 E9P 0.9304
7 3AK 0.9304
8 VJJ 0.9302
9 S3C 0.9300
10 CH8 0.9289
11 FNA 0.9289
12 EXG 0.9286
13 MJ5 0.9284
14 FPL 0.9250
15 CMU 0.9233
16 BY5 0.9222
17 PV4 0.9220
18 6J9 0.9219
19 54F 0.9218
20 3WN 0.9214
21 3WO 0.9214
22 DYZ 0.9194
23 RVE 0.9191
24 S0I 0.9175
25 9X3 0.9169
26 GZV 0.9146
27 TRP 0.9141
28 9W5 0.9137
29 CLU 0.9134
30 DTR 0.9130
31 3WK 0.9129
32 3IL 0.9120
33 SLY 0.9115
34 W1G 0.9111
35 R9G 0.9110
36 536 0.9109
37 6NZ 0.9108
38 AX8 0.9103
39 5OU 0.9100
40 3B4 0.9100
41 S0G 0.9099
42 IM4 0.9094
43 78U 0.9094
44 7VY 0.9091
45 67Y 0.9090
46 0FR 0.9089
47 GNW 0.9089
48 TQ3 0.9086
49 Q9P 0.9085
50 LTN 0.9084
51 2LX 0.9083
52 A6H 0.9080
53 4Z9 0.9074
54 P2L 0.9070
55 7Z9 0.9062
56 96Z 0.9061
57 BC3 0.9056
58 AOJ 0.9046
59 RK4 0.9045
60 AKD 0.9045
61 C0H 0.9035
62 B5A 0.9033
63 69K 0.9032
64 HA6 0.9029
65 FT6 0.9025
66 ITW 0.9020
67 BB4 0.9018
68 N1Y 0.9018
69 1Q4 0.9017
70 QTS 0.9016
71 5E4 0.9015
72 9E3 0.9007
73 FUZ 0.9007
74 LJ4 0.9002
75 KZ9 0.8999
76 H4B 0.8998
77 12R 0.8996
78 CUH 0.8992
79 NIY 0.8990
80 BDJ 0.8989
81 TZM 0.8985
82 CUT 0.8985
83 531 0.8984
84 M02 0.8984
85 8OB 0.8981
86 DCN 0.8980
87 8OE 0.8978
88 JA3 0.8967
89 H35 0.8965
90 MW5 0.8965
91 BIE 0.8957
92 YX1 0.8949
93 TH4 0.8948
94 IWH 0.8947
95 EYA 0.8946
96 ADN 0.8944
97 5JT 0.8938
98 FT3 0.8938
99 2UD 0.8934
100 9F8 0.8933
101 CTN 0.8932
102 AEY 0.8927
103 BZM 0.8925
104 EYM 0.8924
105 IOP 0.8923
106 OX2 0.8916
107 PLP 0.8916
108 BPY 0.8911
109 HHV 0.8910
110 AZY 0.8908
111 XIF XYP 0.8906
112 EXR 0.8906
113 CPW 0.8906
114 NHT 0.8905
115 BWD 0.8904
116 6J3 0.8903
117 CWD 0.8901
118 NAG 0.8901
119 A4V 0.8897
120 PYU 0.8895
121 CTE 0.8895
122 STZ 0.8890
123 5AD 0.8888
124 6J5 0.8886
125 ZEZ 0.8883
126 NB1 0.8881
127 AMR 0.8880
128 H7S 0.8880
129 HO6 0.8878
130 S8D 0.8875
131 IWD 0.8875
132 9BF 0.8875
133 TCL 0.8874
134 9UL 0.8866
135 FWD 0.8865
136 TQL 0.8864
137 OSB 0.8864
138 XYP XIF 0.8863
139 PMP 0.8857
140 QUB 0.8850
141 C0Y 0.8848
142 SQV 0.8847
143 HVE 0.8847
144 MIL 0.8843
145 QTV 0.8843
146 27M 0.8842
147 092 0.8841
148 NWD 0.8841
149 JD7 0.8840
150 ID8 0.8838
151 G6P 0.8834
152 23N 0.8831
153 C6Z 0.8828
154 3LJ 0.8826
155 CHQ 0.8822
156 A7M 0.8822
157 9GP 0.8822
158 CR1 0.8820
159 CX4 0.8820
160 FT1 0.8819
161 WCU 0.8815
162 HLP 0.8813
163 56N 0.8813
164 4EU 0.8812
165 KF5 0.8812
166 M4B 0.8811
167 HX8 0.8809
168 MMS 0.8807
169 TCC 0.8805
170 2LT 0.8802
171 FB4 0.8801
172 0QW 0.8798
173 3QO 0.8797
174 MEX 0.8796
175 TRF 0.8796
176 SX3 0.8795
177 2N0 0.8794
178 PUR 0.8793
179 KYN 0.8788
180 S46 0.8786
181 SBK 0.8783
182 C4F 0.8782
183 29Q 0.8781
184 CU5 0.8781
185 PTB 0.8779
186 4GP 0.8777
187 KP2 0.8776
188 L21 0.8776
189 KWB 0.8773
190 ALN 0.8773
191 S7V 0.8763
192 GC3 0.8761
193 VBC 0.8759
194 ELH 0.8755
195 LL2 0.8753
196 EGB 0.8752
197 AX4 0.8751
198 B4O 0.8747
199 PXP 0.8746
200 NOK 0.8746
201 IMQ 0.8742
202 G1P 0.8742
203 4Y2 0.8741
204 89J 0.8740
205 X29 0.8739
206 2L1 0.8738
207 AC2 0.8735
208 977 0.8731
209 AED 0.8730
210 3Y7 0.8729
211 DAH 0.8728
212 43F 0.8728
213 IBC 0.8726
214 5WN 0.8725
215 PLR 0.8723
216 SRE 0.8722
217 AVA 0.8721
218 BG6 0.8719
219 Q5M 0.8719
220 J47 0.8713
221 GC2 0.8712
222 ONZ 0.8710
223 M3Q 0.8710
224 XFE 0.8708
225 LP8 0.8708
226 TQ4 0.8707
227 W8G 0.8704
228 F52 0.8703
229 BP3 0.8700
230 ETV 0.8697
231 2KU 0.8695
232 PZP 0.8694
233 YOF 0.8694
234 8RK 0.8691
235 XQI 0.8685
236 F63 0.8685
237 2VQ 0.8684
238 7QS 0.8683
239 EV3 0.8682
240 JMS 0.8681
241 2DL 0.8681
242 GPM 0.8680
243 42R 0.8679
244 0OY 0.8678
245 BZS 0.8678
246 JSX 0.8677
247 XG1 0.8675
248 S1D 0.8675
249 AVO 0.8674
250 8P3 0.8674
251 1OH 0.8671
252 4KR 0.8670
253 X6P 0.8669
254 TSR 0.8668
255 YUG 0.8663
256 M6P 0.8663
257 1VQ 0.8662
258 XYP XYS 0.8661
259 N2Y 0.8661
260 HSX 0.8660
261 22L 0.8659
262 F0C 0.8659
263 3EB 0.8653
264 2OH 0.8652
265 BZQ 0.8650
266 B2T 0.8650
267 6HX 0.8649
268 JV4 0.8648
269 IOS 0.8645
270 4VT 0.8641
271 P0P 0.8641
272 2JX 0.8632
273 GAT 0.8631
274 AD3 0.8631
275 TGW 0.8631
276 7Q1 0.8630
277 ZYV 0.8628
278 I59 0.8627
279 JHY 0.8624
280 GNG 0.8624
281 CDY 0.8622
282 16Z 0.8621
283 DBS 0.8619
284 M01 0.8614
285 7NU 0.8613
286 4R1 0.8613
287 TNX 0.8610
288 GLP 0.8610
289 3VW 0.8607
290 F06 0.8605
291 F6P 0.8605
292 848 0.8603
293 ARJ 0.8599
294 QMS 0.8595
295 6HP 0.8595
296 NAL 0.8593
297 4FP 0.8589
298 HWD 0.8588
299 NPL 0.8581
300 D87 0.8581
301 NOS 0.8580
302 2L2 0.8576
303 GA2 0.8573
304 3IB 0.8570
305 ZKW 0.8568
306 790 0.8568
307 0OL 0.8559
308 S0F 0.8559
309 4P8 0.8557
310 A1Y 0.8551
311 11X 0.8547
312 MPP 0.8545
313 7L4 0.8544
314 RGG 0.8533
315 2FD 0.8531
316 T6Z 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B74; Ligand: 1LH; 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: 4b74.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4B74; Ligand: 1LH; 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: 4b74.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback