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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 1443 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 1205 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 1039 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: 50
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 K13 0.590909 0.929412
12 G08 0.587156 0.928571
13 HWY 0.584071 0.815217
14 A60 0.581818 0.905882
15 J0S 0.576577 0.83908
16 DJR 0.572727 0.905882
17 0JV 0.570175 0.894118
18 G04 0.568807 0.883721
19 52U 0.568807 0.883721
20 8FM 0.561404 0.862069
21 G07 0.558559 0.927711
22 4UY 0.558559 0.885057
23 5B7 0.557522 0.895349
24 52W 0.557522 0.905882
25 5B5 0.556522 0.875
26 BVR 0.553571 0.895349
27 G52 0.547009 0.905882
28 53F 0.53913 0.941176
29 G79 0.516667 0.883721
30 065 0.487603 0.895349
31 G53 0.48062 0.875
32 52Z 0.470085 0.905882
33 M73 0.464286 0.833333
34 031 0.464 0.808989
35 QFI 0.46281 0.846154
36 MUI 0.46281 0.824176
37 M86 0.453782 0.768421
38 7O7 0.452555 0.857143
39 MZ9 0.445455 0.788235
40 MK5 0.444444 0.786517
41 MUT 0.444444 0.824176
42 GA5 0.44186 0.813953
43 GA8 0.438462 0.806818
44 D78 0.4375 0.797872
45 0TQ 0.437037 0.829787
46 G61 0.431034 0.821429
47 G64 0.429688 0.76087
48 KGQ 0.429688 0.855556
49 G43 0.428571 0.846154
50 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 with APoc: 171
This union binding pocket(no: 1) in the query (biounit: 3sm2.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 2P4T NAP None
2 5CLO NS8 None
3 5HVJ ANP None
4 2PTM CMP None
5 1N8V BDD None
6 2FPU HSO 0.568182
7 1NX0 ALA LYS ALA ILE ALA 1.51515
8 3E3U NVC 2.27273
9 3F4F UMP 2.27273
10 5C2F JTH 2.27273
11 4XO8 KGM 2.53165
12 1ULE GLA GAL NAG 3.0303
13 4ZS4 ATP 3.0303
14 4ER2 IVA VAL VAL STA ALA STA 3.0303
15 1QS8 IVA VAL VAL STA ALA STA 3.0303
16 3PDT ADP 3.0303
17 2WPB ZZI 3.0303
18 3AI3 SOE 3.0303
19 4TQK NAG 3.0303
20 4BWL MN9 3.0303
21 4HZ0 1AV 3.0303
22 1MID LAP 3.2967
23 1VBO MAN MAN MAN 3.3557
24 3KYQ DPV 3.51759
25 1IZE IVA VAL VAL STA ALA STA 3.78788
26 5CX6 CDP 3.78788
27 4E28 9MZ 3.78788
28 2W5P CL8 3.78788
29 4E28 0MZ 3.78788
30 1DZK PRZ 3.78788
31 3HQP FDP 3.78788
32 4KCT FDP 3.78788
33 5H9Q TD2 3.87097
34 3ZXE PGZ 4.51128
35 3EMY IVA VAL VAL STA ALA STA 4.54545
36 1GNY XYP XYP XYP XYP XYP 4.54545
37 4YJK URA 4.54545
38 5UN9 NHT 4.54545
39 3OF1 CMP 4.54545
40 5C8W PCG 4.54545
41 6HLY G9Z 4.54545
42 3MA0 XYP 4.54545
43 4XDA ADP 4.54545
44 4FAI PBD 4.54545
45 5T8U LPA 4.54545
46 4F9U PBD 4.54545
47 1P0Z FLC 4.58015
48 3RS8 ALA TRP LEU PHE GLU ALA 5.30303
49 5YBL AKG 5.30303
50 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 5.30303
51 6B9R 2HE 5.30303
52 1K3A ACP 5.30303
53 1M0S CIT 5.30303
54 4OCV ANP 5.30303
55 2B6N ALA PRO THR 5.30303
56 4C2C ALA ALA ALA 5.30303
57 1NXJ GLV 6.06061
58 2VQ5 LDP 6.06061
59 6B9T 2HE 6.06061
60 3DUV KDO 6.06061
61 4WNP 3RJ 6.06061
62 1TUU AMP 6.06061
63 5DMZ ADP 6.06061
64 2P3V SRT 6.06061
65 1PJS NAD 6.06061
66 5TV6 PML 6.06061
67 1KYA XYD 6.06061
68 1NE6 SP1 6.06061
69 3BXF 13P 6.06061
70 1FUT 2GP 6.60377
71 3OCP CMP 6.81818
72 1ITU CIL 6.81818
73 3Q60 ATP 6.81818
74 2RIO ADP 6.81818
75 4DE2 DN3 6.81818
76 3EHG ATP 7.03125
77 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 7.57576
78 1V1A ADP 7.57576
79 5J3Z 6FQ 7.57576
80 4LHD GLY 7.57576
81 2BJU IH4 7.57576
82 1H2K OGA 7.57576
83 1VAY AZA 7.57576
84 2XUM OGA 7.57576
85 3P3N AKG 7.57576
86 5X2N ALA 7.57576
87 1H2M OGA 7.57576
88 4GV4 MEJ 7.57576
89 1ZAP A70 8.33333
90 3ZKI WZV 8.33333
91 4NFE BEN 8.33333
92 3ZLQ 6T9 8.33333
93 4WOE 3S5 8.33333
94 1FQ5 0GM 8.33333
95 2QZX IVA VAL VAL STA ALA STA 8.33333
96 5YIC 8VO 8.33333
97 3R4Z GLA 8.33333
98 5JWP AKG 8.33333
99 1PVC ILE SER GLU VAL 8.82353
100 2GSU AMP 9.09091
101 1SQI 869 9.09091
102 5UPK ANP 9.09091
103 2WH8 II2 9.09091
104 6G33 5ID 9.09091
105 3P13 RIP 9.09091
106 4UP4 NDG 9.09091
107 4UP4 NAG 9.09091
108 4BAE RWX 9.09091
109 1IK4 PGH 9.09091
110 4UP4 GAL NAG 9.09091
111 1HFU NAG NDG 9.84848
112 3FV3 IVA VAL VAL STA ALA STA 9.84848
113 3IWK NAD 9.84848
114 5FUS DAO 9.84848
115 3ZKN WZV 10.6061
116 5XEG AKG 10.6061
117 5ME4 HP4 10.6061
118 2JGV ADP 10.6061
119 1IA9 ANP 11.3636
120 4ZL4 4PK 11.3636
121 6EXF LYS 11.3636
122 6CGZ HL6 11.3636
123 6EJ2 B7E 12.1212
124 4GID 0GH 12.1212
125 2VAR AMP 12.1212
126 2VAR ANP 12.1212
127 1XDY MTE 12.1212
128 4JF5 FLC 12.1212
129 5YAS FAC 12.1212
130 3QVI K95 12.8788
131 2FV1 GAD NDG 12.8788
132 5TDC NMM ILE PHE SER 13.1579
133 2H6T IVA VAL VAL STA ALA STA 13.6364
134 1QRP HH0 13.6364
135 3MBI ADP 13.6364
136 1WKR IVA VAL VAL STA ALA STA 14.3939
137 1Q19 SSC 14.3939
138 1VKF CIT 14.3939
139 1LYB IVA VAL VAL STA ALA STA 14.433
140 1CZI PRO PHI SMC NOR 15.9091
141 4CZ1 VNJ 18.9394
142 3D91 REM 23.4848
143 3O9L LPN 23.4848
144 1M26 GAL A2G 29.4118
145 1BAI 0Q4 29.8387
146 3WSJ MK1 37.069
147 4Q5M ROC 37.1212
148 6FIV 3TL 37.1681
149 3KA2 2NC 39.3939
150 3FSM 2NC 39.3939
151 1FMB HYB 42.3077
152 3GGU 017 44.4444
153 3U7S 017 44.4444
154 2O4N TPV 45.4545
155 3MWS 017 45.4545
156 2AZC 3TL 46.4646
157 2P3B 3TL 46.4646
158 2P3C 3TL 46.4646
159 4NJS G08 46.4646
160 4M8X KGQ 46.4646
161 3NWQ 2NC 46.4646
162 3T3C 017 46.4646
163 4YHQ G10 47.4747
164 1IDA 0PO 47.4747
165 1SIV PSI 47.4747
166 4NPT 017 47.4747
167 4L1A AB1 47.4747
168 6C8X BVR 48.4848
169 5T2Z 017 48.4848
170 2FXD DR7 49.4949
171 3S43 478 49.4949
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