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Receptor
PDB id Resolution Class Description Source Keywords
5FOG 2.3 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF HTE CRYPTOSPORIDIUM MURIS CYTOSOLIC LEUCYL-TRNA SYNTHETASE EDITING DOMAIN COMPLEX WITH A POST- T RANSFER EDITING ANALOGUE OF NORVALINE (NV2AA) CRYPTOSPORIDIUM MURIS LYASE CRYPTOSPORIDIUM LEUCINE-TRNA LIGASE (LEURS) ACTIVITYL-LEUCINE + TRNA(LEUCINE) GIVE AMP + DIPHOSPHATE + L-LEUCYL-TRNA(LEUCINE) POST-TRANSFER EDITING ACTIVITY OF LAMINOACYL-TRNA SYNTHETASE PROTEIN BIOSYNTHESIS NOVEL BOROINHIBITORS OF THE EDITING SITE OF LEURS
Ref.: CRYPTOSPORIDIUM AND TOXOPLASMA PARASITES ARE INHIBI BENZOXABOROLE TARGETING LEUCYL-TRNA SYNTHETASE. ANTIMICROB.AGENTS CHEMOTHER. V. 60 5817 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K C:1545;
D:1543;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
VRT D:1542;
B:1542;
A:1542;
C:1542;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 213 uM
365.388 C15 H23 N7 O4 CCCC(...
EDO C:1543;
B:1543;
A:1543;
C:1544;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5FOM 2.1 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF THE CRYPTOSPORIDIUM MURIS CYTOSOLIC LEU SYNTHETASE EDITING DOMAIN COMPLEX WITH THE ADDUCT AMP-AN642 CRYPTOSPORIDIUM MURIS LIGASE CRYPTOSPORIDIUM LEUCINE-TRNA LIGASE (LEURS) ACTIVITL-LEUCINE + TRNA(LEUCINE) GIVE AMP + DIPHOSPHATE + L-LEUCYLTRNA(LEUCINE) POST-TRANSFER EDITING ACTIVITY OF LEURS AMITRNA SYNTHETASE PROTEIN BIOSYNTHESIS NOVEL BORON INHIBITOEDITING SITE OF LEURS
Ref.: CRYPTOSPORIDIUM AND TOXOPLASMA PARASITES ARE INHIBI BENZOXABOROLE TARGETING LEUCYL-TRNA SYNTHETASE. ANTIMICROB.AGENTS CHEMOTHER. V. 60 5817 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5FOM Kd = 9.8 uM A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
2 5FOL Kd = 215 uM SO8 C16 H25 N7 O4 CC[C@H](C)....
3 5FOG Kd = 213 uM VRT C15 H23 N7 O4 CCCC(C(=O)....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5FOM Kd = 9.8 uM A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
2 5FOL Kd = 215 uM SO8 C16 H25 N7 O4 CC[C@H](C)....
3 5FOG Kd = 213 uM VRT C15 H23 N7 O4 CCCC(C(=O)....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5FOM Kd = 9.8 uM A2H C20 H22 B Cl N6 O9 P [B-]12(c3c....
2 5FOL Kd = 215 uM SO8 C16 H25 N7 O4 CC[C@H](C)....
3 5FOG Kd = 213 uM VRT C15 H23 N7 O4 CCCC(C(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VRT; Similar ligands found: 139
No: Ligand ECFP6 Tc MDL keys Tc
1 VRT 1 1
2 NVA 2AD 0.78481 0.985507
3 2VA 0.7375 0.9
4 SO8 0.731707 0.942029
5 A3S 0.574713 0.941176
6 A3T 0.544444 0.926471
7 D3Y 0.510204 0.914286
8 3NZ 0.5 0.902778
9 A3G 0.5 0.927536
10 XYA 0.493671 0.897059
11 ADN 0.493671 0.897059
12 RAB 0.493671 0.897059
13 0UM 0.485149 0.90411
14 SA8 0.484211 0.864865
15 7D7 0.481013 0.788732
16 NVA LMS 0.480392 0.75
17 SAH 0.479167 0.861111
18 5X8 0.478723 0.859155
19 7D5 0.476744 0.7125
20 S7M 0.474747 0.842105
21 2AM 0.471264 0.766234
22 3DH 0.471264 0.84507
23 LSS 0.470588 0.719101
24 NEC 0.466667 0.869565
25 SFG 0.463158 0.871429
26 J7C 0.461538 0.837838
27 SSA 0.46 0.735632
28 SAM 0.459184 0.842105
29 5CD 0.457831 0.828571
30 KAA 0.457143 0.711111
31 GSU 0.457143 0.715909
32 6RE 0.455556 0.826667
33 EEM 0.454545 0.842105
34 DTA 0.453488 0.783784
35 A2P 0.451613 0.730769
36 5CA 0.45098 0.735632
37 A5A 0.45 0.701149
38 3AM 0.449438 0.753247
39 SAI 0.44898 0.849315
40 MTA 0.448276 0.84507
41 K15 0.447619 0.855263
42 5N5 0.445783 0.869565
43 SMM 0.445545 0.810127
44 A 0.444444 0.766234
45 AMP 0.444444 0.766234
46 DSZ 0.442308 0.715909
47 AN2 0.442105 0.759494
48 EP4 0.44186 0.821918
49 54H 0.441176 0.685393
50 VMS 0.441176 0.685393
51 GJV 0.44086 0.815789
52 7D3 0.44086 0.716049
53 A4D 0.440476 0.869565
54 5AL 0.44 0.782051
55 OVE 0.43956 0.7375
56 ME8 0.439252 0.792683
57 AHX 0.438095 0.8
58 53H 0.436893 0.677778
59 TSB 0.436893 0.712644
60 M2T 0.436782 0.8
61 XAH 0.436364 0.771084
62 A3P 0.43617 0.74359
63 8QN 0.432692 0.782051
64 5AD 0.432099 0.794118
65 5AS 0.431579 0.696629
66 SRP 0.431373 0.807692
67 ABM 0.430108 0.769231
68 V3L 0.43 0.746835
69 0XU 0.428571 0.84507
70 PRX 0.428571 0.818182
71 52H 0.427184 0.677778
72 A7D 0.427083 0.873239
73 SXZ 0.425926 0.842105
74 NB8 0.425926 0.777778
75 PPS 0.425743 0.678161
76 62X 0.424528 0.810127
77 ATR 0.424242 0.74359
78 3D1 0.423529 0.871429
79 3AD 0.423529 0.882353
80 3L1 0.423529 0.871429
81 YSA 0.423423 0.696629
82 CA0 0.42268 0.772152
83 7D4 0.42268 0.716049
84 ADX 0.42268 0.697674
85 KH3 0.421053 0.868421
86 LEU LMS 0.420561 0.711111
87 GEK 0.419048 0.826667
88 9ZD 0.419048 0.743902
89 9ZA 0.419048 0.743902
90 LAD 0.416667 0.790123
91 ADP 0.416667 0.769231
92 YLB 0.415254 0.817073
93 NSS 0.415094 0.715909
94 AMO 0.415094 0.807692
95 A2D 0.414894 0.769231
96 2A5 0.414141 0.772152
97 YLP 0.413793 0.795181
98 QQY 0.413043 0.7
99 LMS 0.413043 0.678161
100 ACK 0.413043 0.736842
101 1ZZ 0.412844 0.771084
102 SON 0.412371 0.7625
103 Y3J 0.411765 0.746479
104 S4M 0.410526 0.810127
105 PAP 0.41 0.75641
106 DAL AMP 0.409524 0.782051
107 MYR AMP 0.409091 0.771084
108 KB1 0.409091 0.805195
109 SRA 0.408602 0.728395
110 AU1 0.408163 0.75
111 M33 0.408163 0.782051
112 MHZ 0.408163 0.8
113 WSA 0.40678 0.704545
114 BA3 0.40625 0.769231
115 MAO 0.40625 0.8
116 A12 0.40625 0.7625
117 AP2 0.40625 0.7625
118 G5A 0.405941 0.715909
119 DSH 0.404255 0.837838
120 ATP 0.40404 0.769231
121 HEJ 0.40404 0.769231
122 WAQ 0.40367 0.765432
123 YLC 0.403361 0.792683
124 QQX 0.402174 0.691358
125 AP5 0.402062 0.769231
126 B4P 0.402062 0.769231
127 GAP 0.401961 0.772152
128 4AD 0.401869 0.797468
129 PAJ 0.401869 0.790123
130 AYB 0.401639 0.807229
131 APC 0.4 0.7625
132 7MD 0.4 0.792683
133 PTJ 0.4 0.756098
134 5FA 0.4 0.769231
135 A2R 0.4 0.759494
136 A3N 0.4 0.833333
137 TXA 0.4 0.78481
138 AQP 0.4 0.769231
139 ARG AMP 0.4 0.761905
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FOM; Ligand: A2H; Similar sites found with APoc: 43
This union binding pocket(no: 1) in the query (biounit: 5fom.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 1C4Q GLA GAL BGC None
3 2I0K FAD 1.71821
4 1VAY AZA 1.74216
5 1SQL GUN 2.05479
6 4B2G V1N 2.06186
7 1BZL FAD 2.4055
8 1G5N UAP SGN IDS SGN 2.4055
9 3WLV AZA 2.74914
10 1VB3 KPA 2.74914
11 3S6X SIA GAL BGC 3.09278
12 1DKU AP2 3.43643
13 1V84 UDP 3.55731
14 4AGS GSH 3.78007
15 2Q4W FAD 3.78007
16 6EOM ALA LYS 4.12371
17 3PPQ CHT 4.811
18 1N4K I3P 4.811
19 1ZK7 FAD 5.15464
20 4GQY AMP 5.45455
21 2OVR SER LEU ILE PRO TPO PRO ASP LYS 5.49828
22 6FC1 MGP 6.25
23 3FGZ BEF 6.25
24 4DZ1 DAL 6.56371
25 3NB0 G6P 6.87285
26 3PH4 AOS 7.10059
27 6BR7 BEF 7.5188
28 4RL4 PPV 7.54717
29 5AHO TLA 7.90378
30 4NRT 2NG 9.27835
31 3KYQ DPV 10.0503
32 1H8P PC 10.0917
33 3WJO IPE 10.6529
34 2FKA BEF 10.8527
35 3HRD NIO 10.9966
36 3K7S R52 11.1732
37 2BOS GLA GAL GLC 13.2353
38 2BOS GLA GAL GLC NBU 13.2353
39 1WK9 TSB 13.6986
40 5YW5 ADE 16.2011
41 1WK8 VMS 21.134
42 4RDN 6MD 23.9521
43 2V2V V12 26.1993
Pocket No.: 2; Query (leader) PDB : 5FOM; Ligand: A2H; 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: 5fom.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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