Receptor
PDB id Resolution Class Description Source Keywords
2P3B 2.1 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF THE SUBTYPE B WILD TYPE HIV PROTEASE CO WITH TL-3 INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS 1 WILD TYPE SUBTYPE B HIV PROTEASE TL-3 INHIBITOR HYDROLASE-INHIBITOR COMPLEX
Ref.: STRUCTURAL CHARACTERIZATION OF B AND NON-B SUBTYPES HIV-PROTEASE: INSIGHTS INTO THE NATURAL SUSCEPTIBIL DRUG RESISTANCE DEVELOPMENT. J.MOL.BIOL. V. 369 1029 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3TL A:101;
Valid;
none;
Ki = 3.3 nM
909.077 C50 H64 N6 O10 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2P3B 2.1 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF THE SUBTYPE B WILD TYPE HIV PROTEASE CO WITH TL-3 INHIBITOR HUMAN IMMUNODEFICIENCY VIRUS 1 WILD TYPE SUBTYPE B HIV PROTEASE TL-3 INHIBITOR HYDROLASE-INHIBITOR COMPLEX
Ref.: STRUCTURAL CHARACTERIZATION OF B AND NON-B SUBTYPES HIV-PROTEASE: INSIGHTS INTO THE NATURAL SUSCEPTIBIL DRUG RESISTANCE DEVELOPMENT. J.MOL.BIOL. V. 369 1029 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2P3B Ki = 3.3 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2P3B Ki = 3.3 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2P3B Ki = 3.3 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3TL; Similar ligands found: 14
No: Ligand ECFP6 Tc MDL keys Tc
1 3TL 1 1
2 BBL 0.521739 0.673913
3 PHP 0.506173 0.781818
4 ZAF 0.505882 0.759259
5 A79 0.483146 0.7
6 A77 0.483146 0.7
7 A76 0.483146 0.7
8 PHQ DTH 0.472973 0.666667
9 RUN 0.465347 0.754386
10 AGF 0.460674 0.694915
11 0P1 0.447917 0.77193
12 BAY 0.441176 0.640625
13 2Z4 0.435897 0.758621
14 AI 0.411215 0.65625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2P3B; Ligand: 3TL; Similar sites found: 49
This union binding pocket(no: 1) in the query (biounit: 2p3b.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.01384 0.42779 None
2 1UNQ 4IP 0.02748 0.42147 None
3 5W3X ACO 0.03078 0.41918 None
4 5TDC NMM ILE PHE SER 0.03155 0.41867 None
5 4FLP JQ1 0.03263 0.41598 None
6 5N53 8NB 0.04195 0.41155 None
7 2HKA C3S 0.01331 0.41094 None
8 1SQL GUN 0.03899 0.41016 None
9 2BYC FMN 0.02356 0.40866 None
10 1N5S ADL 0.02141 0.40742 None
11 1Q8S MAN MMA 0.04612 0.40516 1.5873
12 5IDB BMA 0.03076 0.40698 2.0202
13 5IDB MAN 0.03076 0.40698 2.0202
14 4CKU P2F 0.00009496 0.43476 5.05051
15 4ZL4 4PK 0.00003014 0.42599 6.06061
16 1IZE IVA VAL VAL STA ALA STA 0.00009631 0.40273 6.06061
17 3D91 REM 0.0009248 0.46389 7.07071
18 1QRP HH0 0.000008908 0.44007 7.07071
19 4GID 0GH 0.0002722 0.47118 8.08081
20 4D4U FUC GAL NAG 0.01829 0.43074 8.08081
21 1CZI PRO PHI SMC NOR 0.000007639 0.42538 8.08081
22 5DA3 58V 0.02837 0.41155 8.08081
23 4D4U FUC NDG GAL FUC 0.03914 0.40844 8.08081
24 5HZ9 5M8 0.0223 0.40655 8.08081
25 3ZKN WZV 0.0002088 0.53528 9.09091
26 1LYB IVA VAL VAL STA ALA STA 0.0000194 0.5037 9.09091
27 3ZKI WZV 0.0004579 0.48343 9.09091
28 1WKR IVA VAL VAL STA ALA STA 0.000008739 0.42851 9.09091
29 2QZX IVA VAL VAL STA ALA STA 0.00006923 0.40402 9.09091
30 4ER2 IVA VAL VAL STA ALA STA 0.0001431 0.44227 10.101
31 2IVD ACJ 0.03812 0.40141 10.101
32 1ZAP A70 0.00002606 0.44067 11.1111
33 4UP4 NDG 0.02618 0.4252 12.1212
34 4UP4 NAG 0.02618 0.4252 12.1212
35 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.00003229 0.46977 13.1313
36 3FV3 IVA VAL VAL STA ALA STA 0.00001574 0.43784 13.1313
37 1BXO PP7 0.0001021 0.43417 13.1313
38 1M3U KPL 0.03732 0.40895 13.1313
39 1FQ5 0GM 0.000008765 0.44857 14.1414
40 4YGF AZM 0.01773 0.40513 15.1515
41 4ICS TRP GLY 0.02997 0.40676 16.1616
42 2B6N ALA PRO THR 0.0181 0.41263 17.1717
43 3WSJ MK1 0.00000000001884 0.72144 20.202
44 1G2O IMH 0.02181 0.40703 20.202
45 3VSV XYP 0.04884 0.40263 21.2121
46 4J6C STR 0.0221 0.42114 22.2222
47 5VE5 GSH 0.04045 0.40346 23.2323
48 3SM2 478 0.00000000003123 0.67316 46.4646
49 1BAI 0Q4 0.00000000000001854 0.71083 49.4949
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