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 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: SO8; Similar ligands found: 135
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 XYA 0.493671 0.924242
9 RAB 0.493671 0.924242
10 ADN 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 2AM 0.471264 0.786667
16 3DH 0.471264 0.869565
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 J4G 0.457143 0.75
27 7D3 0.456522 0.734177
28 6RE 0.455556 0.776316
29 5AL 0.454545 0.802632
30 DTA 0.453488 0.805556
31 A2P 0.451613 0.75
32 53H 0.45098 0.712644
33 3AM 0.449438 0.773333
34 MTA 0.448276 0.869565
35 8QN 0.446602 0.802632
36 5N5 0.445783 0.895522
37 ABM 0.445652 0.789474
38 45A 0.445652 0.789474
39 A 0.444444 0.786667
40 AMP 0.444444 0.786667
41 LSS 0.442308 0.715909
42 0UM 0.442308 0.851351
43 AN2 0.442105 0.779221
44 EP4 0.44186 0.871429
45 A4D 0.440476 0.895522
46 OVE 0.43956 0.75641
47 SA8 0.438776 0.813333
48 NVA LMS 0.438095 0.707865
49 7D4 0.4375 0.734177
50 8LQ 0.436893 0.805195
51 M2T 0.436782 0.847222
52 A3P 0.43617 0.763158
53 SAH 0.434343 0.808219
54 LEU LMS 0.433962 0.707865
55 QQX 0.433333 0.708861
56 SFG 0.43299 0.816901
57 9ZD 0.432692 0.78481
58 9ZA 0.432692 0.78481
59 5AD 0.432099 0.818182
60 5AS 0.431579 0.712644
61 8LH 0.431373 0.828947
62 SSA 0.431373 0.712644
63 SAM 0.43 0.792208
64 ACK 0.428571 0.756757
65 2A5 0.428571 0.746835
66 QQY 0.428571 0.717949
67 52H 0.427184 0.712644
68 PPS 0.425743 0.694118
69 EEM 0.425743 0.792208
70 GJV 0.425532 0.766234
71 AHX 0.424528 0.775
72 ATR 0.424242 0.763158
73 3L1 0.423529 0.842857
74 3D1 0.423529 0.842857
75 3AD 0.423529 0.880597
76 5CA 0.423077 0.712644
77 DAL AMP 0.423077 0.802632
78 ADX 0.42268 0.714286
79 CA0 0.42268 0.792208
80 BA3 0.421053 0.789474
81 K15 0.420561 0.805195
82 SAI 0.42 0.797297
83 N5O 0.419355 0.857143
84 KG4 0.418367 0.792208
85 SMM 0.417476 0.78481
86 SRP 0.417476 0.782051
87 AP5 0.416667 0.789474
88 GSU 0.416667 0.674157
89 KAA 0.416667 0.67033
90 B4P 0.416667 0.789474
91 ADP 0.416667 0.789474
92 V3L 0.415842 0.766234
93 DSZ 0.415094 0.693182
94 NSS 0.415094 0.693182
95 A2D 0.414894 0.789474
96 5FA 0.414141 0.789474
97 PRX 0.414141 0.815789
98 AQP 0.414141 0.789474
99 LMS 0.413043 0.694118
100 NB8 0.412844 0.753086
101 SXZ 0.412844 0.815789
102 TXA 0.412844 0.805195
103 ME8 0.412844 0.746988
104 A7D 0.412371 0.84507
105 SON 0.412371 0.759494
106 Y3J 0.411765 0.768116
107 8LE 0.411765 0.794872
108 62X 0.411215 0.78481
109 N5A 0.410526 0.828571
110 S4M 0.410526 0.7625
111 HY8 0.410256 0.815789
112 PAP 0.41 0.776316
113 KB1 0.409091 0.75641
114 SRA 0.408602 0.746835
115 M33 0.408163 0.802632
116 AU1 0.408163 0.769231
117 A12 0.40625 0.759494
118 AP2 0.40625 0.759494
119 G5A 0.405941 0.693182
120 GEK 0.40566 0.776316
121 HZ2 0.405172 0.815789
122 AOC 0.404255 0.842857
123 DSH 0.404255 0.786667
124 HEJ 0.40404 0.789474
125 ATP 0.40404 0.789474
126 GAP 0.401961 0.792208
127 4AD 0.401869 0.772152
128 PAJ 0.401869 0.833333
129 AMO 0.401869 0.782051
130 48N 0.401709 0.775
131 1ZZ 0.4 0.768293
132 A2R 0.4 0.779221
133 A3N 0.4 0.857143
134 APC 0.4 0.759494
135 PTJ 0.4 0.797468
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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