Receptor
PDB id Resolution Class Description Source Keywords
3LP1 2.23 Å EC: 2.7.7.49 HIV-1 REVERSE TRANSCRIPTASE WITH INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE RNASE H HIV AIDS CAPSID MATURATIONINTEGRATION DNA-DIRECTED DNA POLYMERASE ENDONUCLEASE HOSCYTOPLASM HOST MEMBRANE HOST NUCLEUS HOST-VIRUS INTERACTHYDROLASE MAGNESIUM MEMBRANE METAL-BINDING MULTIFUNCTIOENZYME MYRISTATE NUCLEASE NUCLEOTIDYLTRANSFERASE RNA-BIRNA-DIRECTED DNA POLYMERASE TRANSFERASE VIRAL NUCLEOPROTEVIRION TRANSFERASE-HYDROLASE COMPLEX
Ref.: STRUCTURAL BASIS FOR THE INHIBITION OF RNASE H ACTI HIV-1 REVERSE TRANSCRIPTASE BY RNASE H ACTIVE SITE-INHIBITORS. J.VIROL. V. 84 7625 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
LP8 A:601;
 Valid;
 none;
 submit data
246.262 C13 H14 N2 O3 c1cc2...
MN A:602;
A:603;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
NVP A:701;
 Valid;
 none;
 submit data
266.298 C15 H14 N4 O Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3DLG 2.2 Å EC: 2.7.7.49 CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW564511. HIV-1 M:B_HXB2R HIV-1 REVERSE TRANSCRIPTASE AIDS NNRTI GW564511 DRUG RESISTANCE TRANSFERASE HYDROLASE
Ref.: STRUCTURAL BASIS FOR THE IMPROVED DRUG RESISTANCE PROFILE OF NEW GENERATION BENZOPHENONE NON-NUCLEOSIDE HIV-1 REVERSE TRANSCRIPTASE INHIBITORS. J.MED.CHEM. V. 51 5000 2008
Members (64)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4KO0 - JLJ C17 H18 N4 O2 CC(=CCOc1c....
2 2BE2 ic50 = 0.002 uM R22 C20 H20 I N O3 S Cc1cc(cc(c....
3 6C0J - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
4 3MEE - T27 C22 H18 N6 Cc1cc(cc(c....
5 4WE1 - 3LQ C23 H17 N3 O4 c1ccc(c(c1....
6 1C1B - GCA C19 H26 N2 O3 CCOCN1C(=C....
7 2RKI - TT1 C20 H16 Cl N3 S2 c1ccc(cc1)....
8 6UL5 ic50 = 36.2 nM QAG C24 H16 F N5 O S Cc1cc(cc(c....
9 4ID5 - 1FF C11 H10 N2 O2 Cn1c(c(cn1....
10 2ZD1 - T27 C22 H18 N6 Cc1cc(cc(c....
11 6DUG ic50 = 5.4 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
12 6C0K - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
13 3MED - 65B C20 H15 Br N6 O Cc1cc(cc(c....
14 5K14 - IB1 C19 H12 F2 N4 O2 COc1cc(c(c....
15 6C0O - K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
16 1VRU ic50 = 0.1 uM AAP C17 H16 Cl2 N2 O2 Cc1ccc(c(c....
17 2HNY ic50 = 1165 nM NVP C15 H14 N4 O Cc1ccnc2c1....
18 3MEC - 65B C20 H15 Br N6 O Cc1cc(cc(c....
19 2YNF - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
20 3QIP - NVP C15 H14 N4 O Cc1ccnc2c1....
21 2HND - NVP C15 H14 N4 O Cc1ccnc2c1....
22 6C0L - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
23 4KV8 ic50 = 17 nM 1WT C25 H24 N5 O3 CCN1c2c(cc....
24 4IFY - T27 C22 H18 N6 Cc1cc(cc(c....
25 1C1C - 612 C16 H26 N2 O3 S CCOCN1C(=C....
26 3DLE ic50 = 2 nM GFA C21 H16 Cl N O3 c1ccc(cc1)....
27 6DUH ic50 = 38 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
28 6C0R ic50 = 31 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
29 1RTH ic50 = 0.4 uM U05 C15 H14 N4 O3 CCN1c2cc(c....
30 6X4B - UMY C24 H18 F N3 O4 Cc1c2cc(cc....
31 2YNG - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
32 4G1Q - T27 C22 H18 N6 Cc1cc(cc(c....
33 4ICL - T27 C22 H18 N6 Cc1cc(cc(c....
34 4IG3 - T27 C22 H18 N6 Cc1cc(cc(c....
35 4IDK - 1FE C9 H10 N4 O2 c1cc2c(cc1....
36 3DYA ic50 = 3 nM PZL C19 H10 Br Cl F N5 O c1cc(c(c(c....
37 6ELI - BA5 C10 H9 N3 O4 COC(=O)C1=....
38 2IAJ - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
39 4IG0 - 1FG C21 H22 N4 O2 CN(CC1=NC(....
40 2OPS - HBQ C14 H17 F N2 O3 CC[C@H]1C(....
41 4IFV - T27 C22 H18 N6 Cc1cc(cc(c....
42 4KFB - T27 C22 H18 N6 Cc1cc(cc(c....
43 1JKH - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
44 3DOL - GWI C26 H21 Cl2 N3 O6 S CCC(=O)NS(....
45 2YNI - CXD C18 H10 Cl3 F N4 O2 c1cc(c(c(c....
46 6C0P - K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
47 5VQW ic50 = 0.4 uM 9KD C27 H22 N4 O5 Cc1c2cc(cc....
48 3DLG ic50 = 1.2 nM GWE C23 H19 Cl F4 N2 O5 S Cc1cc(ccc1....
49 5VQS ic50 = 1.2 uM 9KD C27 H22 N4 O5 Cc1c2cc(cc....
50 1EP4 - S11 C20 H20 Cl2 N4 O2 S CC(C)c1c(n....
51 1FK9 - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
52 6AOC - ZW2 C13 H10 N2 O3 S c1ccc(cc1)....
53 6CGF - K5A C27 H28 N6 O3 S2 Cc1cc(cc(c....
54 1S1T - UC1 C17 H18 Cl N O2 S Cc1c(cco1)....
55 3LP1 - NVP C15 H14 N4 O Cc1ccnc2c1....
56 2RF2 ic50 = 3.6 nM MRX C13 H14 Br N3 O3 S c1cc2c(cc1....
57 4I7F ic50 = 100 nM NVE C27 H33 N4 O5 P CCN1c2c(cc....
58 6DUF ic50 = 7.3 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
59 4I2P - G73 C23 H21 N7 O Cc1cc(cc(c....
60 6C0N ic50 = 4.3 nM K5C C29 H30 N6 O3 S2 Cc1cc(cc(c....
61 1VRT ic50 = 0.08 uM NVP C15 H14 N4 O Cc1ccnc2c1....
62 2YKN - YKN C13 H9 F2 N3 O S Cc1ccnc(n1....
63 1JLA - TNK C22 H24 N2 O3 CC(C)C1=C(....
64 3BGR - T27 C22 H18 N6 Cc1cc(cc(c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 3LP1 - NVP C15 H14 N4 O Cc1ccnc2c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 3LP1 - NVP C15 H14 N4 O Cc1ccnc2c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: LP8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 LP8 1 1
Ligand no: 2; Ligand: NVP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NVP 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: LP8; Similar ligands found: 437
No: Ligand Similarity coefficient
1 EV2 0.9455
2 BA5 0.9430
3 9KZ 0.9399
4 GDL 0.9372
5 KP2 0.9316
6 0OK 0.9315
7 L07 0.9296
8 NYJ 0.9291
9 L3L 0.9290
10 NAG 0.9279
11 7M5 0.9263
12 CHQ 0.9256
13 3UG 0.9250
14 CR1 0.9245
15 NDG 0.9244
16 CUH 0.9239
17 22L 0.9225
18 X0T 0.9221
19 2GQ 0.9221
20 JTA 0.9221
21 ALR 0.9215
22 4GP 0.9211
23 Z25 0.9208
24 GNV 0.9207
25 9GP 0.9204
26 NBG 0.9200
27 F40 0.9199
28 KOM 0.9192
29 S0G 0.9188
30 EYM 0.9188
31 QMS 0.9177
32 DXK 0.9171
33 5V7 0.9164
34 B52 0.9159
35 54X 0.9155
36 TCR 0.9150
37 3QI 0.9149
38 HA6 0.9149
39 BNX 0.9148
40 CUT 0.9146
41 7M2 0.9142
42 RVE 0.9135
43 B61 0.9133
44 0J4 0.9130
45 YE7 0.9122
46 Q5M 0.9118
47 1Q4 0.9117
48 DNA 0.9114
49 JOB 0.9113
50 5OF 0.9110
51 I59 0.9109
52 KMP 0.9109
53 7L4 0.9108
54 LOG 0.9107
55 TXW 0.9105
56 OX2 0.9105
57 EYA 0.9103
58 52F 0.9093
59 4NR 0.9089
60 GNY 0.9082
61 D87 0.9080
62 MAG 0.9072
63 C93 0.9068
64 GNR 0.9062
65 JO5 0.9061
66 P83 0.9057
67 GRX 0.9055
68 3WJ 0.9048
69 96R 0.9036
70 CSN 0.9032
71 CC6 0.9031
72 XG1 0.9028
73 YO5 0.9028
74 KFN 0.9023
75 3Y7 0.9023
76 2JX 0.9022
77 Y0V 0.9021
78 Q8G 0.9021
79 GNJ 0.9020
80 MUR 0.9018
81 KWQ 0.9016
82 IQW 0.9015
83 FT6 0.9006
84 Q8D 0.9005
85 7AP 0.9001
86 H5B 0.8998
87 3JM 0.8997
88 3DE 0.8996
89 OA4 0.8992
90 30G 0.8988
91 GC2 0.8986
92 Q0K 0.8984
93 F5C 0.8984
94 G1P 0.8982
95 V13 0.8980
96 I4D 0.8979
97 4RV 0.8975
98 0J2 0.8975
99 XM5 0.8972
100 FCW 0.8970
101 P4L 0.8969
102 3TV 0.8968
103 BIE 0.8967
104 2JK 0.8965
105 5NN 0.8964
106 TGW 0.8964
107 BIO 0.8963
108 68A 0.8960
109 92O 0.8957
110 9F8 0.8948
111 JAK 0.8946
112 HBI 0.8945
113 6XC 0.8944
114 NGA 0.8943
115 UXH 0.8941
116 0J5 0.8937
117 C09 0.8937
118 MS0 0.8933
119 DFL 0.8932
120 LWS 0.8931
121 1X8 0.8927
122 89J 0.8925
123 BHS 0.8924
124 6JO 0.8923
125 S8A 0.8918
126 8RK 0.8915
127 JXK 0.8914
128 D80 0.8912
129 IPD 0.8909
130 9H2 0.8906
131 7VF 0.8903
132 EF2 0.8902
133 GNM 0.8900
134 NAL 0.8900
135 M77 0.8899
136 HNA 0.8898
137 E7R 0.8898
138 C0W 0.8894
139 96Z 0.8893
140 CU8 0.8892
141 EY7 0.8890
142 Y70 0.8889
143 DX7 0.8889
144 H4B 0.8888
145 22T 0.8888
146 TQU 0.8887
147 5GT 0.8886
148 774 0.8885
149 KGK 0.8885
150 NLA 0.8884
151 L1Q 0.8884
152 IQZ 0.8883
153 GJP 0.8882
154 YZ9 0.8880
155 UQ1 0.8879
156 5NS 0.8878
157 67Y 0.8878
158 TRP 0.8874
159 9LI 0.8873
160 K3Q 0.8873
161 5WT 0.8871
162 FLV 0.8871
163 MIL 0.8870
164 BG6 0.8870
165 G6P 0.8870
166 6DE 0.8868
167 DRG 0.8867
168 K68 0.8866
169 SNG 0.8864
170 57D 0.8864
171 LL1 0.8863
172 CX4 0.8862
173 PNX 0.8862
174 6QT 0.8861
175 K48 0.8858
176 8GK 0.8858
177 5SB 0.8857
178 C8O 0.8857
179 N1E 0.8857
180 4RU 0.8856
181 HBO 0.8855
182 RH1 0.8854
183 GI1 0.8853
184 B2E 0.8852
185 JHY 0.8850
186 3JC 0.8850
187 X04 0.8849
188 EB5 0.8849
189 JP2 0.8849
190 5WS 0.8848
191 B0K 0.8848
192 B4O 0.8847
193 6HP 0.8845
194 P0P 0.8845
195 IOP 0.8845
196 PLP 0.8843
197 3IL 0.8842
198 KMY 0.8841
199 SYE 0.8841
200 JYT 0.8840
201 F4U 0.8840
202 4AB 0.8839
203 YEX 0.8839
204 TC8 0.8836
205 XFE 0.8836
206 5AD 0.8833
207 GSY 0.8828
208 PZ8 0.8828
209 LZ2 0.8828
210 3RH 0.8826
211 M3Q 0.8823
212 A2G 0.8821
213 6VD 0.8820
214 T6Z 0.8819
215 9TF 0.8815
216 AVX 0.8813
217 PMP 0.8809
218 LTN 0.8809
219 NAR 0.8808
220 1QV 0.8807
221 CKA 0.8807
222 P9T 0.8806
223 6DQ 0.8803
224 7I2 0.8803
225 MPU 0.8802
226 EY2 0.8802
227 H2B 0.8802
228 27B 0.8801
229 MUX 0.8800
230 8Y7 0.8796
231 EV3 0.8795
232 657 0.8794
233 AGI 0.8794
234 E1K 0.8792
235 9UL 0.8791
236 8NX 0.8789
237 PZP 0.8788
238 JOH 0.8788
239 CC5 0.8787
240 F95 0.8787
241 8MO 0.8786
242 3AK 0.8785
243 LQG 0.8783
244 IQ5 0.8783
245 KJ5 0.8783
246 Z17 0.8782
247 KLV 0.8780
248 L1T 0.8780
249 4I8 0.8780
250 39Z 0.8774
251 582 0.8774
252 0Q2 0.8773
253 AXX 0.8773
254 0FR 0.8772
255 9FH 0.8769
256 I2E 0.8768
257 7A9 0.8767
258 GTV 0.8767
259 W81 0.8765
260 VM1 0.8765
261 2O6 0.8764
262 IOS 0.8763
263 67X 0.8762
264 IBM 0.8761
265 28S 0.8760
266 4L2 0.8760
267 7SX 0.8759
268 DTR 0.8755
269 WUB 0.8754
270 96U 0.8754
271 78P 0.8753
272 QZ8 0.8752
273 9BF 0.8750
274 3R4 0.8749
275 9OF 0.8747
276 AC2 0.8746
277 3WL 0.8744
278 NPL 0.8741
279 AVA 0.8740
280 3WO 0.8737
281 3WN 0.8737
282 THA 0.8737
283 MEX 0.8736
284 JXT 0.8736
285 7FF 0.8735
286 OAI 0.8733
287 MD6 0.8732
288 YKG 0.8732
289 SJK 0.8729
290 DK1 0.8728
291 1QP 0.8727
292 2F8 0.8727
293 OSB 0.8727
294 U7E 0.8723
295 LDR 0.8721
296 LIP 0.8721
297 AO6 0.8720
298 9AP 0.8720
299 L8J 0.8719
300 ST1 0.8715
301 GI3 0.8712
302 38B 0.8709
303 NIY 0.8708
304 PW1 0.8708
305 H7S 0.8705
306 YM6 0.8705
307 MFZ 0.8703
308 M02 0.8701
309 SG2 0.8697
310 SKF 0.8697
311 N2M 0.8697
312 Q9G 0.8696
313 5F5 0.8696
314 BK9 0.8693
315 8DA 0.8692
316 BGU 0.8691
317 2KA 0.8689
318 GEN 0.8688
319 982 0.8686
320 6J9 0.8685
321 5WN 0.8684
322 5V6 0.8683
323 KF5 0.8680
324 PQZ 0.8679
325 ST2 0.8679
326 UN9 0.8678
327 KYN 0.8676
328 W8G 0.8675
329 M5H 0.8674
330 JXW 0.8674
331 27M 0.8673
332 8OE 0.8673
333 0SX 0.8672
334 H4B NO 0.8671
335 EYY 0.8669
336 AKD 0.8669
337 MN QAY 0.8669
338 TWB 0.8667
339 WVV 0.8667
340 X6P 0.8665
341 B4L 0.8663
342 A3Q 0.8659
343 8HG 0.8659
344 5V5 0.8658
345 1AJ 0.8657
346 LVY 0.8656
347 BB4 0.8654
348 5FL 0.8652
349 3N1 0.8650
350 ETV 0.8649
351 3WK 0.8649
352 549 0.8649
353 ET0 0.8648
354 0OL 0.8648
355 4B0 0.8647
356 AU8 0.8647
357 15N 0.8646
358 M3F 0.8645
359 8OB 0.8645
360 5DE 0.8642
361 S60 0.8640
362 RSV 0.8639
363 MT8 0.8639
364 APS 0.8638
365 2J2 0.8637
366 2XY 0.8637
367 ARP 0.8636
368 AJD 0.8634
369 AUV 0.8633
370 BPY 0.8632
371 3J8 0.8632
372 OTA 0.8632
373 DBS 0.8631
374 BGP 0.8629
375 5P3 0.8627
376 SRO 0.8627
377 BPU 0.8625
378 5I5 0.8624
379 28N 0.8622
380 42R 0.8621
381 2LW 0.8620
382 FUJ 0.8620
383 ZYW 0.8619
384 JR2 0.8617
385 226 0.8617
386 EMO 0.8613
387 RHN 0.8613
388 MXX 0.8613
389 AMR 0.8613
390 1U7 0.8613
391 KW8 0.8612
392 PTS 0.8611
393 B23 0.8611
394 3D1 0.8610
395 537 0.8609
396 FCD 0.8608
397 5F8 0.8607
398 L5D 0.8606
399 2AN 0.8605
400 NOM 0.8605
401 A1Y 0.8605
402 ADN 0.8600
403 CLI 0.8596
404 XZ8 0.8595
405 Q4G 0.8592
406 5NE 0.8591
407 BBY 0.8588
408 CP7 0.8588
409 7MX 0.8586
410 IAC 0.8586
411 5JT 0.8584
412 64E 0.8583
413 MDR 0.8580
414 H35 0.8578
415 QVK 0.8578
416 VKE 0.8575
417 AH9 0.8575
418 ANF 0.8573
419 MNS 0.8572
420 S0E 0.8570
421 JFS 0.8568
422 977 0.8566
423 IQQ 0.8560
424 6E8 0.8554
425 PH2 0.8553
426 36Z 0.8548
427 AA 0.8546
428 AZY 0.8546
429 P9E 0.8545
430 HRM 0.8541
431 JF2 0.8540
432 0DF 0.8538
433 7MF 0.8527
434 ZPF 0.8526
435 C2Y 0.8520
436 CNI 0.8519
437 EUE 0.8518
Ligand no: 2; Ligand: NVP; Similar ligands found: 1
No: Ligand Similarity coefficient
1 N6W 0.9257
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DLG; Ligand: GWE; 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: 3dlg.bio1) has 85 residues
No: Leader PDB Ligand Sequence Similarity
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