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 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 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
Ligand no: 1; Ligand: SO8; Similar ligands found: 122
No: Ligand ECFP6 Tc MDL keys Tc
1 SO8 1 1
2 2VA 0.828947 0.955224
3 VRT 0.731707 0.942029
4 A3T 0.597701 0.954545
5 A3S 0.539326 0.911765
6 A3G 0.5 0.898551
7 XYA 0.493671 0.924242
8 RAB 0.493671 0.924242
9 ADN 0.493671 0.924242
10 7D7 0.481013 0.811594
11 D3Y 0.48 0.885714
12 J7C 0.477778 0.786667
13 7D5 0.476744 0.730769
14 3DH 0.471264 0.869565
15 2AM 0.471264 0.786667
16 3NZ 0.471154 0.875
17 VMS 0.47 0.72093
18 54H 0.47 0.72093
19 NVA 2AD 0.46875 0.913043
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 7D3 0.456522 0.734177
27 6RE 0.455556 0.776316
28 5AL 0.454545 0.802632
29 DTA 0.453488 0.805556
30 A2P 0.451613 0.75
31 53H 0.45098 0.712644
32 3AM 0.449438 0.773333
33 MTA 0.448276 0.869565
34 8QN 0.446602 0.802632
35 5N5 0.445783 0.895522
36 ABM 0.445652 0.789474
37 A 0.444444 0.786667
38 AMP 0.444444 0.786667
39 LSS 0.442308 0.715909
40 0UM 0.442308 0.851351
41 AN2 0.442105 0.779221
42 EP4 0.44186 0.871429
43 A4D 0.440476 0.895522
44 OVE 0.43956 0.75641
45 SA8 0.438776 0.813333
46 NVA LMS 0.438095 0.715909
47 7D4 0.4375 0.734177
48 M2T 0.436782 0.847222
49 A3P 0.43617 0.763158
50 SAH 0.434343 0.808219
51 QQX 0.433333 0.708861
52 SFG 0.43299 0.816901
53 5AD 0.432099 0.818182
54 5AS 0.431579 0.712644
55 SSA 0.431373 0.712644
56 SAM 0.43 0.792208
57 QQY 0.428571 0.717949
58 ACK 0.428571 0.756757
59 2A5 0.428571 0.746835
60 52H 0.427184 0.712644
61 PPS 0.425743 0.694118
62 EEM 0.425743 0.792208
63 GJV 0.425532 0.766234
64 AHX 0.424528 0.775
65 ATR 0.424242 0.763158
66 3L1 0.423529 0.842857
67 3D1 0.423529 0.842857
68 3AD 0.423529 0.880597
69 DAL AMP 0.423077 0.802632
70 5CA 0.423077 0.712644
71 CA0 0.42268 0.792208
72 ADX 0.42268 0.714286
73 BA3 0.421053 0.789474
74 LEU LMS 0.420561 0.715909
75 K15 0.420561 0.805195
76 SAI 0.42 0.797297
77 AMP MG 0.419355 0.766234
78 SRP 0.417476 0.782051
79 SMM 0.417476 0.78481
80 GSU 0.416667 0.674157
81 ADP 0.416667 0.789474
82 B4P 0.416667 0.789474
83 AP5 0.416667 0.789474
84 KAA 0.416667 0.67033
85 V3L 0.415842 0.766234
86 NSS 0.415094 0.693182
87 DSZ 0.415094 0.693182
88 A2D 0.414894 0.789474
89 5FA 0.414141 0.789474
90 AQP 0.414141 0.789474
91 PRX 0.414141 0.815789
92 NB8 0.412844 0.753086
93 TXA 0.412844 0.805195
94 ME8 0.412844 0.746988
95 SXZ 0.412844 0.815789
96 A7D 0.412371 0.84507
97 SON 0.412371 0.759494
98 Y3J 0.411765 0.768116
99 62X 0.411215 0.78481
100 S4M 0.410526 0.7625
101 PAP 0.41 0.776316
102 KB1 0.409091 0.75641
103 SRA 0.408602 0.746835
104 AU1 0.408163 0.769231
105 M33 0.408163 0.802632
106 A12 0.40625 0.759494
107 AP2 0.40625 0.759494
108 G5A 0.405941 0.693182
109 GEK 0.40566 0.776316
110 DSH 0.404255 0.786667
111 AOC 0.404255 0.842857
112 ATP 0.40404 0.789474
113 GAP 0.401961 0.792208
114 4AD 0.401869 0.772152
115 PAJ 0.401869 0.833333
116 AMO 0.401869 0.782051
117 48N 0.401709 0.775
118 A2R 0.4 0.779221
119 APC 0.4 0.759494
120 1ZZ 0.4 0.768293
121 PTJ 0.4 0.797468
122 A3N 0.4 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5FOM; Ligand: A2H; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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