Receptor
PDB id Resolution Class Description Source Keywords
3MWS 1.09 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF GROUP N HIV-1 PROTEASE HUMAN IMMUNODEFICIENCY VIRUS 1 HIV-1 HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: AUTOCATALYTIC MATURATION, PHYSICAL/CHEMICAL PROPERT CRYSTAL STRUCTURE OF GROUP N HIV-1 PROTEASE: RELEVA DRUG RESISTANCE. PROTEIN SCI. V. 19 2055 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
017 B:201;
Valid;
none;
submit data
547.664 C27 H37 N3 O7 S CC(C)...
CL A:301;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MWS 1.09 Å EC: 3.4.23.16 CRYSTAL STRUCTURE OF GROUP N HIV-1 PROTEASE HUMAN IMMUNODEFICIENCY VIRUS 1 HIV-1 HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: AUTOCATALYTIC MATURATION, PHYSICAL/CHEMICAL PROPERT CRYSTAL STRUCTURE OF GROUP N HIV-1 PROTEASE: RELEVA DRUG RESISTANCE. PROTEIN SCI. V. 19 2055 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3MWS - 017 C27 H37 N3 O7 S CC(C)C[N@@....
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 3MWS - 017 C27 H37 N3 O7 S CC(C)C[N@@....
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 3MWS - 017 C27 H37 N3 O7 S CC(C)C[N@@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 017; Similar ligands found: 46
No: Ligand ECFP6 Tc MDL keys Tc
1 017 1 1
2 G08 0.876289 0.964286
3 DJR 0.857143 0.941176
4 G07 0.838384 0.963855
5 065 0.733945 0.930233
6 52U 0.714286 0.896552
7 QFI 0.706422 0.879121
8 C7J 0.685185 0.942529
9 478 0.679612 0.963855
10 4UX 0.678899 0.953488
11 G10 0.666667 0.942529
12 C7L 0.660714 0.976471
13 G43 0.657895 0.879121
14 KGQ 0.655172 0.888889
15 0TQ 0.650406 0.861702
16 G52 0.623932 0.941176
17 5B7 0.608696 0.908046
18 6KK 0.608696 0.918605
19 74T 0.595588 0.88172
20 52W 0.594828 0.918605
21 G04 0.59292 0.918605
22 G79 0.591667 0.918605
23 4UY 0.582609 0.91954
24 5B5 0.579832 0.88764
25 53F 0.576271 0.953488
26 G05 0.5625 0.906977
27 8FM 0.558333 0.896552
28 6KQ 0.552846 0.873563
29 385 0.544776 0.888889
30 G89 0.542373 0.917647
31 GRL 0.538462 0.928571
32 G55 0.533898 0.873563
33 6KR 0.520325 0.897727
34 0JV 0.516129 0.906977
35 52Z 0.508333 0.918605
36 GR6 0.45 0.806452
37 MUI 0.430769 0.817204
38 M73 0.429752 0.804598
39 MZ9 0.423729 0.761364
40 M86 0.421875 0.762887
41 MUT 0.414815 0.817204
42 MK5 0.412698 0.76087
43 031 0.411765 0.842697
44 D78 0.408759 0.791667
45 G64 0.40146 0.755319
46 G61 0.4 0.793103
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MWS; Ligand: 017; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 3mws.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3KYQ DPV 0.01955 0.42182 None
2 5W3X ACO 0.03261 0.4116 None
3 2HKA C3S 0.008184 0.41073 None
4 4ZU4 4TG 0.01495 0.40845 None
5 5TDC NMM ILE PHE SER 0.04399 0.40592 None
6 4RDL FUC GAL NDG FUC 0.04327 0.40424 None
7 5IDB BMA 0.01487 0.41953 2.0202
8 5IDB MAN 0.01487 0.41953 2.0202
9 5JDA AMP 0.02866 0.40873 2.0202
10 2WQ4 SFU 0.03162 0.40609 2.5641
11 3EMY IVA VAL VAL STA ALA STA 0.0000398 0.42267 3.03951
12 1BXO PP7 0.0001205 0.44311 4.0404
13 4D4U FUC GAL NAG 0.0176 0.42409 4.0404
14 5T52 A2G 0.01887 0.41835 4.0404
15 5T52 NGA 0.02098 0.41594 4.0404
16 3PNA CMP 0.0235 0.41335 5.05051
17 5D3X 4IP 0.02912 0.40544 5.38922
18 4ZL4 4PK 0.00001898 0.50324 6.06061
19 5OFW 9TW 0.03718 0.40778 6.06061
20 4KU7 PCG 0.02173 0.4075 6.06061
21 5HSS 64Z 0.0361 0.40354 6.06061
22 3D91 REM 0.0004184 0.49437 7.07071
23 1QRP HH0 0.000005185 0.48167 7.07071
24 1J71 THR ILE THR SER 0.001766 0.47981 7.07071
25 2B6N ALA PRO THR 0.02131 0.40411 7.07071
26 2YOO K2B 0.0162 0.40043 7.07071
27 1WKR IVA VAL VAL STA ALA STA 0.000008185 0.53304 8.08081
28 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.000007844 0.47355 8.08081
29 2QZX IVA VAL VAL STA ALA STA 0.00003435 0.5064 9.09091
30 4CNO 9PY 0.04794 0.40076 9.09091
31 4CKU P2F 0.00005138 0.45604 10.101
32 4ER2 IVA VAL VAL STA ALA STA 0.0001865 0.45562 10.101
33 5L8N 6RQ 0.01993 0.42208 10.101
34 3P13 RIP 0.04445 0.41065 10.101
35 5TE1 7A2 0.02274 0.41411 11.1111
36 5AB1 BCD TA5 HP6 MAN 0.04333 0.40282 11.1111
37 4GID 0GH 0.00006101 0.51591 12.1212
38 3FV3 IVA VAL VAL STA ALA STA 0.0000162 0.50161 12.1212
39 1IZE IVA VAL VAL STA ALA STA 0.0001992 0.46966 12.1212
40 1FQ5 0GM 0.00001957 0.46936 12.1212
41 5DA3 58V 0.03091 0.40335 12.1212
42 5G0G TSN 0.04132 0.40044 12.1212
43 3O9L LPN 0.001894 0.41919 14.1414
44 1CZI PRO PHI SMC NOR 0.000005355 0.46581 15.1515
45 3N8K D1X 0.03198 0.40259 16.1616
46 1LYB IVA VAL VAL STA ALA STA 0.00001278 0.47692 17.1717
47 1ZAP A70 0.00004601 0.46078 19.1919
48 3WSJ MK1 0.0000000000009476 0.75436 20.202
49 3ZJX BOG 0.03092 0.40939 21.2121
50 5KEW 6SB 0.02738 0.4148 25.2525
51 2CYB TYR 0.02653 0.41271 26.2626
52 3SM2 478 0.00000000001039 0.73131 45.4545
53 1BAI 0Q4 0.00000000000007394 0.76687 47.4747
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