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 CCC1C(=O)N....
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 (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3DLG; Ligand: GWE; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 3dlg.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1OUK 084 0.006349 0.43716
2 1PME SB2 0.003836 0.4222
3 2XB7 GUI 0.002545 0.42097
4 4WHZ 3NL 0.00257 0.41972
5 1W6P NDG GAL 0.01086 0.41916
6 3LQ8 88Z 0.004097 0.4184
7 4LO2 GAL BGC 0.03202 0.41345
8 4IWD 1JC 0.002796 0.41242
9 4O9S 2RY 0.001276 0.41147
10 4O9S 2RY 0.001276 0.41147
11 4TW7 37K 0.00107 0.40994
12 3RUX BS5 0.00236 0.40852
13 3SXF BK5 0.003535 0.4084
14 1QY1 PRZ 0.0003904 0.40777
15 1QY1 PRZ 0.0003904 0.40777
16 1WPY BTN 0.002017 0.40728
17 3E3U NVC 0.01597 0.40678
18 3RUX BS5 0.002994 0.40597
19 2DXU BT5 0.004233 0.4028
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