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Receptor
PDB id Resolution Class Description Source Keywords
2AZC 2.01 Å EC: 3.4.23.16 HIV-1 PROTEASE NL4-3 6X MUTANT HUMAN IMMUNODEFICIENCY VIRUS 1 HIV PROTEASE INHIBITOR TL-3 6X HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISMS OF DRUG RES IN HIV-1 PROTEASE NL4-3 J.MOL.BIOL. V. 356 967 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3TL A:200;
B:200;
Valid;
Valid;
none;
none;
ic50 = 183 nM
909.077 C50 H64 N6 O10 C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2AZC 2.01 Å EC: 3.4.23.16 HIV-1 PROTEASE NL4-3 6X MUTANT HUMAN IMMUNODEFICIENCY VIRUS 1 HIV PROTEASE INHIBITOR TL-3 6X HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISMS OF DRUG RES IN HIV-1 PROTEASE NL4-3 J.MOL.BIOL. V. 356 967 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2AZC ic50 = 183 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 15 families.
1 2AZC ic50 = 183 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 15 families.
1 2AZC ic50 = 183 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3TL; Similar ligands found: 15
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 A77 0.483146 0.7
6 A76 0.483146 0.7
7 A79 0.483146 0.7
8 PHQ DTH 0.472973 0.666667
9 PHQ THR 0.472973 0.666667
10 RUN 0.465347 0.754386
11 AGF 0.460674 0.694915
12 0P1 0.447917 0.77193
13 BAY 0.441176 0.640625
14 2Z4 0.435897 0.758621
15 AI 0.411215 0.65625
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2AZC; Ligand: 3TL; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 2azc.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5A89 FMN None
2 5A89 ADP None
3 1SQL GUN None
4 5N53 8NB None
5 4AF5 CIT None
6 1JAC AMG None
7 2P39 SCR None
8 2QTR NXX None
9 1VAY AZA None
10 4L8F MTX 2.0202
11 4BVA T3 2.0202
12 4ZL4 4PK 3.0303
13 3DUV KDO 3.0303
14 1IYE PGU 3.0303
15 1EU1 MGD 4.0404
16 2IHK CSF 4.0404
17 3NW7 LGV 4.0404
18 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 5.05051
19 1EZ0 NAP 5.05051
20 5O3Q CMP 5.05051
21 5U3F 7TS 5.05051
22 1QS8 IVA VAL VAL STA ALA STA 6.06061
23 1IZE IVA VAL VAL STA ALA STA 6.06061
24 5CX6 CDP 6.06061
25 3LN0 52B 6.06061
26 4K2G 1OQ 6.06061
27 3D91 REM 7.07071
28 1QRP HH0 7.07071
29 5YIC 8VO 7.07071
30 2BJU IH4 7.07071
31 5HSS 64Z 7.07071
32 4JX1 CAH 7.07071
33 2DUR MAN MAN 7.07071
34 4X9X OLA 7.07071
35 3QVI K95 7.07071
36 4GID 0GH 8.08081
37 6C5F 7L9 8.08081
38 6EJ2 B7E 8.08081
39 4D42 W0I 8.08081
40 4D42 NAP 8.08081
41 1CZI PRO PHI SMC NOR 9.09091
42 1WKR IVA VAL VAL STA ALA STA 9.09091
43 1LYB IVA VAL VAL STA ALA STA 9.09091
44 3ZKN WZV 9.09091
45 1J71 THR ILE THR SER 9.09091
46 6HQD SRT 9.09091
47 3ZLQ 6T9 9.09091
48 5WM2 AMP 9.09091
49 3K8D KDO 9.09091
50 5WM2 SAL 9.09091
51 5TQZ GLC 9.09091
52 4A0S NAP 9.09091
53 1OGX EQU 9.09091
54 4ER2 IVA VAL VAL STA ALA STA 10.101
55 5HCT 61P 10.101
56 4U0W 16G 10.101
57 5NQR 958 10.101
58 4B2Z P5S 10.101
59 3EMY IVA VAL VAL STA ALA STA 11.1111
60 5EO8 TFU 11.1111
61 3FV3 IVA VAL VAL STA ALA STA 12.1212
62 4N8I COA 12.1212
63 5YB7 ORN 12.1212
64 3O9L LPN 13.1313
65 2II3 CAO 13.1313
66 2QZX IVA VAL VAL STA ALA STA 15.1515
67 1FQ5 0GM 16.1616
68 1ZAP A70 16.1616
69 2H6T IVA VAL VAL STA ALA STA 17.1717
70 4YNU LGC 17.1717
71 3WSJ MK1 20.202
72 2WPB ZZI 21.2121
73 1QG6 NAD 25.2525
74 1QG6 TCL 25.2525
75 5ODQ 9SB 27.2727
76 1WS5 MMA 30
77 1UGY GLA BGC 30
78 1F8F NAD 32.3232
79 1KUJ MMA 33.3333
80 3SM2 478 46.4646
81 1BAI 0Q4 48.4848
Pocket No.: 2; Query (leader) PDB : 2AZC; Ligand: 3TL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2azc.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2AZC; Ligand: 3TL; Similar sites found with APoc: 41
This union binding pocket(no: 3) in the query (biounit: 2azc.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2PEH LYS ARG LYS SER ARG TRP ASP GLU THR PRO None
2 1UNQ 4IP None
3 4TR1 GSH None
4 1DCP HBI None
5 4WOE 3S5 4.0404
6 4PYW ACE THR THR ALA ILE NH2 4.0404
7 3SIX GDP 4.54545
8 3UEC ALA ARG TPO LYS 5.05051
9 3KO0 TFP 5.05051
10 2BP1 NDP 5.05051
11 1HSR BHO 5.05051
12 2C91 NAP 5.05051
13 6EOM ALA LYS 6.06061
14 4UP4 NDG 6.06061
15 4UP4 NAG 6.06061
16 2ZFZ ARG 6.32911
17 1NE7 16G 7.07071
18 2B6N ALA PRO THR 7.07071
19 4M6T SAM 7.07071
20 6E1Q CFA 7.07071
21 3GXO MQA 7.07071
22 1ZM1 BGC BGC BGC 7.07071
23 3HQP FDP 8.08081
24 4TQK NAG 8.08081
25 1YC4 43P 9.09091
26 1NLU IVA PHI TYB 9.09091
27 1M2X MCO 9.09091
28 3ZKI WZV 9.09091
29 4JB1 FAD 10.101
30 1GPJ CIT 10.101
31 4JB1 NAP 10.101
32 4DS0 A2G GAL NAG FUC 10.101
33 2CYC TYR 10.101
34 1X8X TYR 12.1212
35 5TE1 7A2 12.1212
36 3ITJ CIT 14.1414
37 1PVC ILE SER GLU VAL 17.6471
38 2FPU HSO 21.2121
39 4DE0 0JB 25.2525
40 3G2Y GF4 25.2525
41 1FS5 16G 30.303
Pocket No.: 4; Query (leader) PDB : 2AZC; Ligand: 3TL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2azc.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2AZC; Ligand: 3TL; Similar sites found with APoc: 1
This union binding pocket(no: 5) in the query (biounit: 2azc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 5D3X 4IP None
Pocket No.: 6; Query (leader) PDB : 2AZC; Ligand: 3TL; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2azc.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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