Receptor
PDB id Resolution Class Description Source Keywords
4L1A 1.9 Å EC: 3.-.-.- CRYSTALLOGRAPHIC STUDY OF MULTI-DRUG RESISTANT HIV-1 PROTEAS LOPINAVIR COMPLEX: MECHANISM OF DRUG RECOGNITION AND RESIST HUMAN IMMUNODEFICIENCY VIRUS 1 HIV-1 PROTEASE MULTI-DRUG RESISTANCE IC50 LOPINAVIR PROTHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTALLOGRAPHIC STUDY OF MULTI-DRUG RESISTANT HIV-PROTEASE LOPINAVIR COMPLEX: MECHANISM OF DRUG RECOG AND RESISTANCE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 437 199 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AB1 A:101;
Valid;
none;
ic50 = 5.39 nM
628.801 C37 H48 N4 O5 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4L1A 1.9 Å EC: 3.-.-.- CRYSTALLOGRAPHIC STUDY OF MULTI-DRUG RESISTANT HIV-1 PROTEAS LOPINAVIR COMPLEX: MECHANISM OF DRUG RECOGNITION AND RESIST HUMAN IMMUNODEFICIENCY VIRUS 1 HIV-1 PROTEASE MULTI-DRUG RESISTANCE IC50 LOPINAVIR PROTHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTALLOGRAPHIC STUDY OF MULTI-DRUG RESISTANT HIV-PROTEASE LOPINAVIR COMPLEX: MECHANISM OF DRUG RECOG AND RESISTANCE. BIOCHEM.BIOPHYS.RES.COMMUN. V. 437 199 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 4L1A ic50 = 5.39 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 4L1A ic50 = 5.39 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 4L1A ic50 = 5.39 nM AB1 C37 H48 N4 O5 Cc1cccc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AB1; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 AB1 1 1
2 MU0 0.591667 0.818182
3 R36 0.508621 0.704225
4 R37 0.495726 0.704225
5 0DO 0.42963 0.705882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4L1A; Ligand: AB1; Similar sites found: 26
This union binding pocket(no: 1) in the query (biounit: 4l1a.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4TR1 GSH 0.02196 0.40921 None
2 1UNQ 4IP 0.0206 0.40658 None
3 1WKR IVA VAL VAL STA ALA STA 0.0000775 0.45885 3.0303
4 4GID 0GH 0.0002437 0.53173 5.05051
5 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.00009188 0.50843 5.05051
6 5HCT 61P 0.0006842 0.41792 6.06061
7 1CZI PRO PHI SMC NOR 0.0001796 0.47506 7.07071
8 1J71 THR ILE THR SER 0.02039 0.40797 8.08081
9 1LYB IVA VAL VAL STA ALA STA 0.00005608 0.50702 9.09091
10 3D91 REM 0.001805 0.50053 9.09091
11 3ZKI WZV 0.000941 0.43152 9.09091
12 3ZLQ 6T9 0.001483 0.43117 9.09091
13 3O9L LPN 0.01001 0.41872 9.09091
14 4ER2 IVA VAL VAL STA ALA STA 0.00006453 0.51964 10.101
15 1QRP HH0 0.00001079 0.53504 12.1212
16 4CKU P2F 0.00008138 0.50793 14.1414
17 1FQ5 0GM 0.00005579 0.50712 14.1414
18 2BJU IH4 0.001555 0.4424 14.1414
19 1ZAP A70 0.00006316 0.50647 16.1616
20 4UP4 NDG 0.02122 0.40396 16.1616
21 2QZX IVA VAL VAL STA ALA STA 0.0003504 0.46238 21.2121
22 3FV3 IVA VAL VAL STA ALA STA 0.00005 0.50741 23.2323
23 6FIV 3TL 0.0001844 0.4836 35.3535
24 1FMB HYB 0.00003859 0.4653 46.1538
25 3SM2 478 0.0000001952 0.63501 47.4747
26 1BAI 0Q4 0.0000000002894 0.74374 48.4848
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