Receptor
PDB id Resolution Class Description Source Keywords
1vrt 2.2 Å EC: 2.7.7.49 HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT- INHIBITOR COMPLEXES HUMAN IMMUNODEFICIENCY VIRUS 1 HIV-1 REVERSE TRANSCRIPTASE NUCLEOTIDYLTRANSFERASE
Ref.: HIGH RESOLUTION STRUCTURES OF HIV-1 RT FROM FOUR RT-INHIBITOR COMPLEXES. NAT.STRUCT.BIOL. V. 2 293 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1000;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NVP A:999;
Valid;
none;
ic50 = 0.08 uM
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 (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4KO0 - JLJ C17 H18 N4 O2 CC(=CCOc1c....
2 4IG0 - 1FG C21 H22 N4 O2 CN(CC1=NC(....
3 2OPS - HBQ C14 H17 F N2 O3 CC[C@H]1C(....
4 4IFV - T27 C22 H18 N6 Cc1cc(cc(c....
5 3MEE - T27 C22 H18 N6 Cc1cc(cc(c....
6 4KFB - T27 C22 H18 N6 Cc1cc(cc(c....
7 4WE1 - 3LQ C23 H17 N3 O4 c1ccc(c(c1....
8 1JKH - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
9 3DOL - GWI C26 H21 Cl2 N3 O6 S CCC(=O)NS(....
10 2YNI - CXD C18 H10 Cl3 F N4 O2 c1cc(c(c(c....
11 1C1B - GCA C19 H26 N2 O3 CCOCN1C(=C....
12 3DLG ic50 = 1.2 nM GWE C23 H19 Cl F4 N2 O5 S Cc1cc(ccc1....
13 4ID5 - 1FF C11 H10 N2 O2 Cn1c(c(cn1....
14 2ZD1 - T27 C22 H18 N6 Cc1cc(cc(c....
15 1EP4 - S11 C20 H20 Cl2 N4 O2 S CC(C)c1c(n....
16 1FK9 - EFZ C14 H9 Cl F3 N O2 c1cc2c(cc1....
17 1S1T - UC1 C17 H18 Cl N O2 S Cc1c(cco1)....
18 1VRU ic50 = 0.1 uM AAP C17 H16 Cl2 N2 O2 Cc1ccc(c(c....
19 2HNY ic50 = 1165 nM NVP C15 H14 N4 O Cc1ccnc2c1....
20 2YNF - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
21 4I7F ic50 = 100 nM NVE C27 H33 N4 O5 P CCN1c2c(cc....
22 2HND - NVP C15 H14 N4 O Cc1ccnc2c1....
23 4I2P - G73 C23 H21 N7 O Cc1cc(cc(c....
24 4KV8 ic50 = 17 nM 1WT C25 H24 N5 O3 CCN1c2c(cc....
25 4IFY - T27 C22 H18 N6 Cc1cc(cc(c....
26 1C1C - 612 C16 H26 N2 O3 S CCOCN1C(=C....
27 1VRT ic50 = 0.08 uM NVP C15 H14 N4 O Cc1ccnc2c1....
28 3DLE ic50 = 2 nM GFA C21 H16 Cl N O3 c1ccc(cc1)....
29 2YKN - YKN C13 H9 F2 N3 O S Cc1ccnc(n1....
30 1RTH ic50 = 0.4 uM U05 C15 H14 N4 O3 CCN1c2cc(c....
31 2YNG - WHU C18 H11 Br Cl2 F N5 O2 c1cc(c(c(c....
32 1JLA - TNK C22 H24 N2 O3 CC(C)C1=C(....
33 4G1Q - T27 C22 H18 N6 Cc1cc(cc(c....
34 4ICL - T27 C22 H18 N6 Cc1cc(cc(c....
35 4IG3 - T27 C22 H18 N6 Cc1cc(cc(c....
36 3BGR - T27 C22 H18 N6 Cc1cc(cc(c....
37 4IDK - 1FE C9 H10 N4 O2 c1cc2c(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 40 families.
1 1VRT ic50 = 0.08 uM 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 40 families.
1 1VRT ic50 = 0.08 uM NVP C15 H14 N4 O Cc1ccnc2c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NVP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NVP 1 1
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 3DLG; Ligand: GWE; Similar sites found: 152
This union binding pocket (no: 1) in the query (biounit: 3dlg.bio1) has 47 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 3DLG GWE 2.058e-22 1
2 2BE2 R22 4.827e-10 0.46895
3 3T1A 5MA 2.613e-10 0.46128
4 2JLD AG1 0.02284 0.33035
5 4QTB 38Z 0.02847 0.31613
6 3RUX BS5 0.03955 0.31371
7 1TT8 PHB 0.02522 0.30641
8 4BKY 82B 0.03055 0.30576
9 1LO0 BC1 0.004551 0.30451
10 3TKI S25 0.0496 0.30402
11 3RI1 3RH 0.03896 0.30383
12 1KGI T4A 0.03129 0.30371
13 1UNH IXM 0.01047 0.30343
14 3ACL 3F1 0.003401 0.30269
15 1GT4 UNA 0.01834 0.30122
16 3QXV MTX 0.03798 0.30118
17 4MQ1 2C3 0.04315 0.30069
18 3TTI KBI 0.01591 0.30057
19 4O9S 2RY 0.02114 0.30013
20 1DZK PRZ 0.04099 0.29958
21 3HMO STU 0.01281 0.29955
22 3QUP LUN 0.01022 0.29952
23 4IGQ OGA 0.01855 0.299
24 4CMT GWH 0.01683 0.29848
25 4MKC 4MK 0.02694 0.29824
26 4CD0 AWJ 0.02822 0.29786
27 1V0O INR 0.04864 0.29767
28 4KBA 1QM 0.009905 0.29765
29 3EQR T74 0.04928 0.29685
30 1QY1 PRZ 0.01014 0.29677
31 2H8H H8H 0.03536 0.29614
32 2RFN AM7 0.02149 0.29532
33 2PR5 FMN 0.02097 0.2953
34 4KS7 X4Z 0.04587 0.2951
35 4K3H 1OM 0.01631 0.29509
36 4QAR ADE 0.03797 0.2942
37 4CTC J99 0.008797 0.29409
38 2V0U FMN 0.03269 0.29393
39 4BCM T7Z 0.009455 0.29345
40 4GCZ FMN 0.02634 0.29311
41 2WKQ FMN 0.03273 0.2928
42 1N5S ADL 0.02836 0.29223
43 3P7N FMN 0.03519 0.29205
44 4I6H 1C8 0.01673 0.29191
45 3SXS PP2 0.04256 0.29163
46 2Z6C FMN 0.02803 0.29163
47 4EES FMN 0.04096 0.29153
48 1N9L FMN 0.03931 0.29137
49 4KNB 1RU 0.02444 0.29119
50 4CFU 2WC 0.02284 0.29104
51 4BCN T9N 0.0182 0.29078
52 4CTB KVC 0.02426 0.29053
53 4CLJ 5P8 0.01648 0.29047
54 2Z6D FMN 0.04274 0.29036
55 4CCU AWF 0.01456 0.28972
56 4CLI 5P8 0.01412 0.28935
57 4HIA FMN 0.04605 0.28848
58 4FOC 0UU 0.03641 0.28848
59 3O0G 3O0 0.02109 0.28841
60 2DS8 ALA 0.000323 0.28838
61 4BBF O19 0.03183 0.28819
62 4CMO YPW 0.01178 0.28803
63 2B9H ADP 0.04931 0.28755
64 1SN0 T44 0.04584 0.28724
65 4TWC 37J 0.02713 0.28684
66 4CCB OFG 0.01337 0.28605
67 4TW9 386 0.0303 0.28568
68 2POC UD1 0.02572 0.28562
69 2PYW ADP 0.04302 0.28549
70 3ZRM ZRM 0.03414 0.28529
71 4IAW LIZ 0.01701 0.28491
72 2PUL ACP 0.04696 0.28441
73 1XMU ROF 0.03038 0.28435
74 1YP6 PRZ 0.04639 0.28431
75 3HQR OGA 0.0457 0.28346
76 1F3D TPM 0.02537 0.28311
77 3M3E GAL 0.001264 0.28301
78 4CMU IV7 0.009959 0.2828
79 2ZM3 575 0.02415 0.28277
80 4F9B 0SY 0.01514 0.28267
81 3ALN ANP 0.04636 0.28241
82 4KBC 1QJ 0.001923 0.28239
83 3SRV S19 0.04287 0.28191
84 4DSU BZI 0.0009494 0.28135
85 4OA2 ADP 0.0456 0.28115
86 4G16 0VM 0.02184 0.28087
87 2GQS ADP 0.04498 0.28082
88 3PTG 932 0.01751 0.27995
89 2PCP 1PC 0.03546 0.27822
90 4FF8 14S 0.008435 0.27796
91 3UZP 0CK 0.02383 0.27689
92 3KZE ARG 0.03936 0.27636
93 2YKL NLD 0.001192 0.27483
94 3AB4 THR 0.03439 0.27476
95 2YMZ LAT 0.000493 0.27402
96 2PZI AXX 0.02793 0.27398
97 2BCG GER 0.02654 0.27349
98 4BCQ TJF 0.02256 0.27306
99 4HNF 16W 0.02351 0.27295
100 1MQB ANP 0.02736 0.27292
101 1H8S AIC 0.03677 0.27247
102 4AUA 4AU 0.02083 0.27212
103 2WZ5 MET 4.354e-05 0.27211
104 2WQN ADP 0.04203 0.2716
105 3KFF XBT 0.03633 0.27051
106 1VAY AZA 0.01508 0.27004
107 2ZEY MAN 0.02053 0.26931
108 4BBE 3O4 0.044 0.26909
109 3TXO 07U 0.0487 0.2686
110 3JU6 ANP 0.03341 0.26857
111 3ML5 AZM 0.03101 0.26783
112 4IKN ASP 0.01142 0.26743
113 4X0M 3WA 0.03363 0.26718
114 4K55 H6P 0.0005716 0.2657
115 3C0G 3AM 0.03639 0.26468
116 4FXQ G9L 0.04698 0.26391
117 2XG5 EC2 0.009563 0.26341
118 1A78 TDG 0.008061 0.26308
119 1JPA ANP 0.0006786 0.26308
120 4BMB LAT 0.02821 0.26258
121 3R4S SLB 0.01215 0.26186
122 1I31 PHE 0.03861 0.26157
123 2G30 ALA 0.00106 0.2615
124 2OFE NAG 0.01659 0.26137
125 3V1S 0LH 0.02911 0.26103
126 2QLU ADE 0.03147 0.2607
127 2HO2 PRO 0.02004 0.26041
128 2D6M LBT 0.004524 0.26033
129 1GPM AMP 0.01593 0.26011
130 3VV1 GAL 0.01423 0.26001
131 3D9T ALA 0.03698 0.26
132 3OUM TOF 0.004737 0.25987
133 2WEL K88 0.04896 0.25937
134 3SQP 3J8 0.03066 0.25921
135 4GC1 MAN 0.04323 0.25903
136 4GLW NMN 0.04021 0.25894
137 2V8L GLC 0.02279 0.2585
138 4GC1 MAN 0.04794 0.25792
139 1W6P NDG 0.0208 0.2578
140 1GZW GAL 0.02262 0.25749
141 1W6O LAT 0.02351 0.25743
142 1NQ7 HIS 0.01946 0.2571
143 1USR SIA 0.01167 0.25653
144 3QDU CBS 0.01193 0.25587
145 1N13 AG2 0.04807 0.2541
146 3ZFZ 1W8 0.01334 0.25315
147 2WBV SIA 0.04991 0.25271
148 2WBV SIA 0.04983 0.25268
149 2V73 SIA 0.04419 0.25034
150 4QPW XYP 0.03628 0.2501
151 1PVC ILE 0.007829 0.24866
152 4JCA CIT 0.02847 0.24778
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