Receptor
PDB id Resolution Class Description Source Keywords
5FOL 1.77 Å EC: 6.1.1.4 CRYSTAL STRUCTURE OF THE CRYPTOSPORIDIUM MURIS CYTOSOLIC LEUCYL-TRNA SYNTHETASE EDITING DOMAIN COMPLEX WITH A POST- T RANSFER EDITING ANALOGUE OF ISOEUCINE (ILE2AA) CRYPTOSPORIDIUM MURIS LYASE LEUCINE-TRNA LIGASE (LEURS) ACTIVITY ATP + L-LEUCINETRNA(LEUCINE) GIVE AMP + DIPHOSPHATE + L-LEUCYL-TRNA(LEUCINPOST-TRANSFER EDITING ACTIVITY OF LEURS AMINOACYL-TRNA SYNPROTEIN BIOSYNTHESIS NOVEL BORON INHIBITORS OF THE EDITINGLEURS
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
SO8 A:1544;
Valid;
none;
Kd = 215 uM
379.414 C16 H25 N7 O4 CC[C@...
PO4 A:1543;
A:1542;
Invalid;
Invalid;
none;
none;
submit data
94.971 O4 P [O-]P...
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 10 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 10 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 6 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 (2D)
Ligand no: 1; Ligand: SO8; Similar ligands found: 144
No: Ligand ECFP6 Tc MDL keys Tc
1 SO8 1 1
2 2VA 0.828947 0.955224
3 VRT 0.731707 0.942029
4 NVA 2AD 0.719512 0.928571
5 A3T 0.597701 0.954545
6 A3S 0.539326 0.911765
7 A3G 0.5 0.898551
8 ADN 0.493671 0.924242
9 RAB 0.493671 0.924242
10 XYA 0.493671 0.924242
11 7D7 0.481013 0.811594
12 D3Y 0.48 0.885714
13 J7C 0.477778 0.786667
14 7D5 0.476744 0.730769
15 3DH 0.471264 0.869565
16 2AM 0.471264 0.786667
17 3NZ 0.471154 0.875
18 VMS 0.47 0.72093
19 54H 0.47 0.72093
20 NEC 0.466667 0.895522
21 TSB 0.465347 0.729412
22 A5A 0.464646 0.717647
23 5X8 0.463158 0.830986
24 S7M 0.46 0.792208
25 5CD 0.457831 0.852941
26 NWW 0.457831 0.833333
27 J4G 0.457143 0.75
28 7D3 0.456522 0.734177
29 6RE 0.455556 0.776316
30 5AL 0.454545 0.802632
31 DTA 0.453488 0.805556
32 A2P 0.451613 0.75
33 QA7 0.45098 0.818182
34 53H 0.45098 0.712644
35 3AM 0.449438 0.773333
36 MTA 0.448276 0.869565
37 8QN 0.446602 0.802632
38 5N5 0.445783 0.895522
39 ABM 0.445652 0.789474
40 45A 0.445652 0.789474
41 A 0.444444 0.786667
42 AMP 0.444444 0.786667
43 LSS 0.442308 0.715909
44 0UM 0.442308 0.851351
45 AN2 0.442105 0.779221
46 EP4 0.44186 0.871429
47 A4D 0.440476 0.895522
48 OVE 0.43956 0.75641
49 SA8 0.438776 0.813333
50 NWQ 0.438202 0.835821
51 NVA LMS 0.438095 0.707865
52 7D4 0.4375 0.734177
53 8LQ 0.436893 0.805195
54 M2T 0.436782 0.847222
55 A3P 0.43617 0.763158
56 SAH 0.434343 0.808219
57 QQX 0.433333 0.708861
58 SFG 0.43299 0.816901
59 9ZA 0.432692 0.78481
60 9ZD 0.432692 0.78481
61 5AD 0.432099 0.818182
62 KL2 0.431818 0.736842
63 5AS 0.431579 0.712644
64 8LH 0.431373 0.828947
65 SSA 0.431373 0.712644
66 SAM 0.43 0.792208
67 ACK 0.428571 0.756757
68 QQY 0.428571 0.717949
69 2A5 0.428571 0.746835
70 52H 0.427184 0.712644
71 PPS 0.425743 0.694118
72 V2G 0.425743 0.753086
73 EEM 0.425743 0.792208
74 GJV 0.425532 0.766234
75 AHX 0.424528 0.775
76 ATR 0.424242 0.763158
77 AMP MG 0.423913 0.797297
78 3D1 0.423529 0.842857
79 3L1 0.423529 0.842857
80 3AD 0.423529 0.880597
81 DAL AMP 0.423077 0.802632
82 5CA 0.423077 0.712644
83 ADX 0.42268 0.714286
84 CA0 0.42268 0.792208
85 BA3 0.421053 0.789474
86 K15 0.420561 0.805195
87 SAI 0.42 0.797297
88 N5O 0.419355 0.857143
89 KG4 0.418367 0.792208
90 SRP 0.417476 0.782051
91 SMM 0.417476 0.78481
92 GSU 0.416667 0.674157
93 B4P 0.416667 0.789474
94 ADP 0.416667 0.789474
95 AP5 0.416667 0.789474
96 KAA 0.416667 0.67033
97 V3L 0.415842 0.766234
98 DSZ 0.415094 0.693182
99 NSS 0.415094 0.693182
100 A2D 0.414894 0.789474
101 AQP 0.414141 0.789474
102 PRX 0.414141 0.815789
103 5FA 0.414141 0.789474
104 LMS 0.413043 0.694118
105 NB8 0.412844 0.753086
106 ME8 0.412844 0.746988
107 SXZ 0.412844 0.815789
108 TXA 0.412844 0.805195
109 SON 0.412371 0.759494
110 A7D 0.412371 0.84507
111 8LE 0.411765 0.794872
112 Y3J 0.411765 0.768116
113 62X 0.411215 0.78481
114 KYE 0.410714 0.75
115 N5A 0.410526 0.828571
116 S4M 0.410526 0.7625
117 HY8 0.410256 0.815789
118 PAP 0.41 0.776316
119 KY2 0.409524 0.746835
120 KB1 0.409091 0.75641
121 SRA 0.408602 0.746835
122 AU1 0.408163 0.769231
123 M33 0.408163 0.802632
124 LEU LMS 0.407407 0.724138
125 AP2 0.40625 0.759494
126 A12 0.40625 0.759494
127 G5A 0.405941 0.693182
128 GEK 0.40566 0.776316
129 HZ2 0.405172 0.815789
130 DSH 0.404255 0.786667
131 AOC 0.404255 0.842857
132 ATP 0.40404 0.789474
133 HEJ 0.40404 0.789474
134 V47 0.403846 0.828571
135 GAP 0.401961 0.792208
136 PAJ 0.401869 0.833333
137 AMO 0.401869 0.782051
138 4AD 0.401869 0.772152
139 48N 0.401709 0.775
140 APC 0.4 0.759494
141 A2R 0.4 0.779221
142 A3N 0.4 0.857143
143 PTJ 0.4 0.797468
144 1ZZ 0.4 0.768293
Similar Ligands (3D)
Ligand no: 1; Ligand: SO8; Similar ligands found: 0
No: Ligand Similarity coefficient
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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