Receptor
PDB id Resolution Class Description Source Keywords
3SM2 1.75 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF XMRV PROTEASE COMPLEXED WITH AMPREN DG-75 MURINE LEUKEMIA VIRUS BETA-SHEET PROTEASE AMPRENAVIR VIRUS HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF THE COMPLEXES OF XENOTROPIC MURINE LEUKEMIA VIRUS-RELAT PROTEASE. FEBS J. V. 278 4413 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
478 A:126;
Valid;
none;
Ki = 0.2 nM
505.627 C25 H35 N3 O6 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SM2 1.75 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF XMRV PROTEASE COMPLEXED WITH AMPREN DG-75 MURINE LEUKEMIA VIRUS BETA-SHEET PROTEASE AMPRENAVIR VIRUS HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF THE COMPLEXES OF XENOTROPIC MURINE LEUKEMIA VIRUS-RELAT PROTEASE. FEBS J. V. 278 4413 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4EXH Ki = 712 nM ACE VAL VAL STA ALA STA n/a n/a
2 3SLZ Ki = 102 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
3 3SM2 Ki = 0.2 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
4 3SM1 Ki = 1442 nM IVA VAL VAL STA ALA STA n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4EXH Ki = 712 nM ACE VAL VAL STA ALA STA n/a n/a
2 3SLZ Ki = 102 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
3 3SM2 Ki = 0.2 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
4 3SM1 Ki = 1442 nM IVA VAL VAL STA ALA STA n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4EXH Ki = 712 nM ACE VAL VAL STA ALA STA n/a n/a
2 3SLZ Ki = 102 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
3 3SM2 Ki = 0.2 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
4 3SM1 Ki = 1442 nM IVA VAL VAL STA ALA STA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 478; Similar ligands found: 41
No: Ligand ECFP6 Tc MDL keys Tc
1 478 1 1
2 G55 0.737374 0.882353
3 017 0.679612 0.963855
4 C7J 0.663462 0.908046
5 4UX 0.657143 0.918605
6 G10 0.64486 0.908046
7 C7L 0.638889 0.941176
8 G05 0.627451 0.894118
9 GRL 0.613208 0.915663
10 G89 0.601852 0.904762
11 G08 0.587156 0.928571
12 DJR 0.572727 0.905882
13 0JV 0.570175 0.894118
14 G04 0.568807 0.883721
15 52U 0.568807 0.883721
16 8FM 0.561404 0.862069
17 G07 0.558559 0.927711
18 4UY 0.558559 0.885057
19 52W 0.557522 0.905882
20 5B7 0.557522 0.895349
21 5B5 0.556522 0.875
22 G52 0.547009 0.905882
23 53F 0.53913 0.941176
24 G79 0.516667 0.883721
25 065 0.487603 0.895349
26 52Z 0.470085 0.905882
27 M73 0.464286 0.833333
28 031 0.464 0.808989
29 QFI 0.46281 0.846154
30 MUI 0.46281 0.824176
31 M86 0.453782 0.768421
32 MZ9 0.445455 0.788235
33 MK5 0.444444 0.786517
34 MUT 0.444444 0.824176
35 D78 0.4375 0.797872
36 0TQ 0.437037 0.829787
37 G61 0.431034 0.821429
38 G64 0.429688 0.76087
39 KGQ 0.429688 0.855556
40 G43 0.428571 0.846154
41 74T 0.414966 0.849462
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SM2; Ligand: 478; Similar sites found: 89
This union binding pocket(no: 1) in the query (biounit: 3sm2.bio1) has 38 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HVJ ANP 0.02553 0.41855 None
2 1ULE GLA GAL NAG 0.01798 0.43094 3.0303
3 4ER2 IVA VAL VAL STA ALA STA 0.0003129 0.43037 3.0303
4 4ZS4 ATP 0.00699 0.42396 3.0303
5 3PDT ADP 0.01229 0.42271 3.0303
6 3AI3 SOE 0.02955 0.41843 3.0303
7 4BWL MN9 0.04073 0.41307 3.0303
8 1VBO MAN MAN MAN 0.02681 0.40856 3.3557
9 3KYQ DPV 0.04331 0.40926 3.51759
10 1IZE IVA VAL VAL STA ALA STA 0.0001616 0.48198 3.78788
11 5CX6 CDP 0.008123 0.45213 3.78788
12 4E28 9MZ 0.01146 0.4423 3.78788
13 4E28 0MZ 0.04151 0.41108 3.78788
14 1DZK PRZ 0.02073 0.4081 3.78788
15 2F2U M77 0.04673 0.40015 3.78788
16 5H9Q TD2 0.01146 0.43728 3.87097
17 3EMY IVA VAL VAL STA ALA STA 0.00002927 0.5342 4.54545
18 4YJK URA 0.02702 0.42235 4.54545
19 5UN9 NHT 0.02479 0.41098 4.54545
20 3MA0 XYP 0.04337 0.40936 4.54545
21 4F9U PBD 0.048 0.40304 4.54545
22 2BO9 VAL 0.02178 0.42569 5.30303
23 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.0327 0.41593 5.30303
24 1M0S CIT 0.03328 0.41162 5.30303
25 2B6N ALA PRO THR 0.04846 0.40489 5.30303
26 4C2C ALA ALA ALA 0.03138 0.40139 5.30303
27 4WNP 3RJ 0.01605 0.41351 6.06061
28 1TUU AMP 0.03395 0.41116 6.06061
29 5DMZ ADP 0.01588 0.41047 6.06061
30 2RIO ADP 0.02554 0.40368 6.81818
31 3EHG ATP 0.03328 0.40443 7.03125
32 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 0.000007703 0.49212 7.57576
33 5J3Z 6FQ 0.01767 0.43219 7.57576
34 1H2K OGA 0.03776 0.41199 7.57576
35 3P3N AKG 0.04021 0.41041 7.57576
36 5X2N ALA 0.04395 0.40829 7.57576
37 1H2M OGA 0.04673 0.40642 7.57576
38 2QZX IVA VAL VAL STA ALA STA 0.00003494 0.51526 8.33333
39 3ZKI WZV 0.0006473 0.47632 8.33333
40 4CKU P2F 0.00008154 0.46151 8.33333
41 3ZLQ 6T9 0.001557 0.45035 8.33333
42 4WOE 3S5 0.01528 0.44005 8.33333
43 1FQ5 0GM 0.00004198 0.42855 8.33333
44 1ZAP A70 0.00007144 0.42406 8.33333
45 3R4Z GLA 0.04231 0.40974 8.33333
46 1BXO PP7 0.00006823 0.46437 9.09091
47 2WH8 II2 0.04492 0.4046 9.09091
48 3P13 RIP 0.04922 0.40364 9.09091
49 4UP4 NDG 0.03965 0.40356 9.09091
50 4UP4 NAG 0.03965 0.40356 9.09091
51 4UP4 GAL NAG 0.03915 0.40108 9.09091
52 3FV3 IVA VAL VAL STA ALA STA 0.00001523 0.51219 9.84848
53 3ZKN WZV 0.0001211 0.54811 10.6061
54 4ZL4 4PK 0.00002789 0.50575 11.3636
55 4GID 0GH 0.00009147 0.4026 12.1212
56 5TDC NMM ILE PHE SER 0.02144 0.42773 13.1579
57 1QRP HH0 0.000005964 0.44527 13.6364
58 1WKR IVA VAL VAL STA ALA STA 0.00000893 0.54117 14.3939
59 1LYB IVA VAL VAL STA ALA STA 0.000008248 0.51859 14.433
60 1J71 THR ILE THR SER 0.007989 0.45038 15.1515
61 1CZI PRO PHI SMC NOR 0.000002289 0.43934 15.9091
62 4CZ1 VNJ 0.0333 0.4031 18.9394
63 3D91 REM 0.0004448 0.47705 23.4848
64 1BAI 0Q4 0.0000000002083 0.59309 29.8387
65 3WSJ MK1 0.00000000001735 0.72281 37.069
66 4Q5M ROC 0.00000000008008 0.69745 37.1212
67 6FIV 3TL 0.00000000833 0.72703 37.1681
68 3FSM 2NC 0.00000000002899 0.69343 39.3939
69 3KA2 2NC 0.0000000001241 0.67382 39.3939
70 1FMB HYB 0.00000009719 0.43464 42.3077
71 3GGU 017 0.00000000001544 0.62681 44.4444
72 3U7S 017 0.00000000009687 0.58162 44.4444
73 3MWS 017 0.00000000001039 0.73131 45.4545
74 2O4N TPV 0.0000000003622 0.70837 45.4545
75 4YHQ G10 0.00000000003071 0.69925 45.4545
76 3NWQ 2NC 0.00000000004306 0.72255 46.4646
77 4NJS G08 0.00000000002936 0.71409 46.4646
78 2P3B 3TL 0.00000000003123 0.67316 46.4646
79 2P3C 3TL 0.00000000005185 0.66548 46.4646
80 3T3C 017 0.00000000003281 0.61728 46.4646
81 4M8X KGQ 0.000000001458 0.61497 46.4646
82 2I0D MUT 0.0000000001389 0.52052 46.4646
83 1SIV PSI 0.0000000004931 0.66088 47.4747
84 1IDA 0PO 0.0000000001628 0.65997 47.4747
85 4L1A AB1 0.0000001952 0.63501 47.4747
86 4NPT 017 0.0009931 0.48696 47.4747
87 5T2Z 017 0.000000000008253 0.75084 48.4848
88 3S43 478 0.000000000008381 0.64293 49.4949
89 2FXD DR7 0.0000000002344 0.59706 49.4949
Feedback