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 8 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 8 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: 149
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 J4G 0.53 0.797468
8 D3Y 0.510204 0.914286
9 3NZ 0.5 0.902778
10 A3G 0.5 0.927536
11 RAB 0.493671 0.897059
12 ADN 0.493671 0.897059
13 XYA 0.493671 0.897059
14 0UM 0.485149 0.90411
15 SA8 0.484211 0.864865
16 7D7 0.481013 0.788732
17 NVA LMS 0.480392 0.75
18 SAH 0.479167 0.861111
19 5X8 0.478723 0.859155
20 7D5 0.476744 0.7125
21 S7M 0.474747 0.842105
22 3DH 0.471264 0.84507
23 2AM 0.471264 0.766234
24 LSS 0.470588 0.719101
25 NEC 0.466667 0.869565
26 SFG 0.463158 0.871429
27 J7C 0.461538 0.837838
28 SSA 0.46 0.735632
29 SAM 0.459184 0.842105
30 5CD 0.457831 0.828571
31 GSU 0.457143 0.715909
32 KAA 0.457143 0.711111
33 6RE 0.455556 0.826667
34 EEM 0.454545 0.842105
35 DTA 0.453488 0.783784
36 A2P 0.451613 0.730769
37 5CA 0.45098 0.735632
38 A5A 0.45 0.701149
39 3AM 0.449438 0.753247
40 SAI 0.44898 0.849315
41 MTA 0.448276 0.84507
42 K15 0.447619 0.855263
43 5N5 0.445783 0.869565
44 SMM 0.445545 0.810127
45 AMP 0.444444 0.766234
46 A 0.444444 0.766234
47 DSZ 0.442308 0.715909
48 AN2 0.442105 0.759494
49 EP4 0.44186 0.821918
50 54H 0.441176 0.685393
51 VMS 0.441176 0.685393
52 7D3 0.44086 0.716049
53 GJV 0.44086 0.815789
54 A4D 0.440476 0.869565
55 5AL 0.44 0.782051
56 OVE 0.43956 0.7375
57 ME8 0.439252 0.792683
58 AHX 0.438095 0.8
59 TSB 0.436893 0.712644
60 53H 0.436893 0.677778
61 M2T 0.436782 0.8
62 XAH 0.436364 0.771084
63 A3P 0.43617 0.74359
64 8QN 0.432692 0.782051
65 5AD 0.432099 0.794118
66 5AS 0.431579 0.696629
67 SRP 0.431373 0.807692
68 45A 0.430108 0.769231
69 ABM 0.430108 0.769231
70 V3L 0.43 0.746835
71 0XU 0.428571 0.84507
72 PRX 0.428571 0.818182
73 52H 0.427184 0.677778
74 A7D 0.427083 0.873239
75 SXZ 0.425926 0.842105
76 NB8 0.425926 0.777778
77 PPS 0.425743 0.678161
78 62X 0.424528 0.810127
79 ATR 0.424242 0.74359
80 3D1 0.423529 0.871429
81 3L1 0.423529 0.871429
82 3AD 0.423529 0.882353
83 YSA 0.423423 0.696629
84 CA0 0.42268 0.772152
85 ADX 0.42268 0.697674
86 7D4 0.42268 0.716049
87 HY8 0.422414 0.866667
88 KH3 0.421053 0.868421
89 LEU LMS 0.420561 0.711111
90 N5O 0.419355 0.913043
91 9ZA 0.419048 0.743902
92 GEK 0.419048 0.826667
93 9ZD 0.419048 0.743902
94 KG4 0.418367 0.772152
95 8LH 0.417476 0.807692
96 HZ2 0.417391 0.866667
97 LAD 0.416667 0.790123
98 ADP 0.416667 0.769231
99 YLB 0.415254 0.817073
100 AMO 0.415094 0.807692
101 NSS 0.415094 0.715909
102 A2D 0.414894 0.769231
103 2A5 0.414141 0.772152
104 YLP 0.413793 0.795181
105 ACK 0.413043 0.736842
106 QQY 0.413043 0.7
107 LMS 0.413043 0.678161
108 1ZZ 0.412844 0.771084
109 SON 0.412371 0.7625
110 8LE 0.411765 0.753086
111 Y3J 0.411765 0.746479
112 N5A 0.410526 0.884058
113 S4M 0.410526 0.810127
114 PAP 0.41 0.75641
115 8LQ 0.409524 0.807692
116 DAL AMP 0.409524 0.782051
117 KB1 0.409091 0.805195
118 MYR AMP 0.409091 0.771084
119 SRA 0.408602 0.728395
120 MHZ 0.408163 0.8
121 M33 0.408163 0.782051
122 AU1 0.408163 0.75
123 WSA 0.40678 0.704545
124 BA3 0.40625 0.769231
125 AP2 0.40625 0.7625
126 MAO 0.40625 0.8
127 A12 0.40625 0.7625
128 G5A 0.405941 0.715909
129 DSH 0.404255 0.837838
130 ATP 0.40404 0.769231
131 HEJ 0.40404 0.769231
132 WAQ 0.40367 0.765432
133 YLC 0.403361 0.792683
134 QQX 0.402174 0.691358
135 B4P 0.402062 0.769231
136 AP5 0.402062 0.769231
137 GAP 0.401961 0.772152
138 4AD 0.401869 0.797468
139 PAJ 0.401869 0.790123
140 AYB 0.401639 0.807229
141 A2R 0.4 0.759494
142 A3N 0.4 0.833333
143 5FA 0.4 0.769231
144 APC 0.4 0.7625
145 PTJ 0.4 0.756098
146 ARG AMP 0.4 0.761905
147 TXA 0.4 0.78481
148 7MD 0.4 0.792683
149 AQP 0.4 0.769231
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 5fom.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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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