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 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: VRT; Similar ligands found: 135
No: Ligand ECFP6 Tc MDL keys Tc
1 VRT 1 1
2 2VA 0.7375 0.9
3 SO8 0.731707 0.942029
4 A3S 0.574713 0.941176
5 A3T 0.544444 0.926471
6 NVA 2AD 0.516129 0.942029
7 D3Y 0.510204 0.914286
8 3NZ 0.5 0.902778
9 A3G 0.5 0.927536
10 RAB 0.493671 0.897059
11 ADN 0.493671 0.897059
12 XYA 0.493671 0.897059
13 0UM 0.485149 0.90411
14 SA8 0.484211 0.864865
15 7D7 0.481013 0.788732
16 SAH 0.479167 0.861111
17 5X8 0.478723 0.859155
18 7D5 0.476744 0.7125
19 S7M 0.474747 0.842105
20 3DH 0.471264 0.84507
21 2AM 0.471264 0.766234
22 LSS 0.470588 0.719101
23 NEC 0.466667 0.869565
24 NVA LMS 0.466019 0.738636
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 AMP 0.444444 0.766234
45 A 0.444444 0.766234
46 DSZ 0.442308 0.715909
47 AN2 0.442105 0.759494
48 EP4 0.44186 0.821918
49 VMS 0.441176 0.685393
50 54H 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 TSB 0.436893 0.712644
59 53H 0.436893 0.677778
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 NB8 0.425926 0.777778
74 SXZ 0.425926 0.842105
75 PPS 0.425743 0.678161
76 62X 0.424528 0.810127
77 ATR 0.424242 0.74359
78 3AD 0.423529 0.882353
79 3L1 0.423529 0.871429
80 3D1 0.423529 0.871429
81 YSA 0.423423 0.696629
82 7D4 0.42268 0.716049
83 ADX 0.42268 0.697674
84 CA0 0.42268 0.772152
85 KH3 0.421053 0.868421
86 AMP MG 0.419355 0.746835
87 GEK 0.419048 0.826667
88 LAD 0.416667 0.790123
89 ADP 0.416667 0.769231
90 YLB 0.415254 0.817073
91 AMO 0.415094 0.807692
92 NSS 0.415094 0.715909
93 A2D 0.414894 0.769231
94 2A5 0.414141 0.772152
95 YLP 0.413793 0.795181
96 QQY 0.413043 0.7
97 ACK 0.413043 0.736842
98 1ZZ 0.412844 0.771084
99 SON 0.412371 0.7625
100 Y3J 0.411765 0.746479
101 S4M 0.410526 0.810127
102 PAP 0.41 0.75641
103 DAL AMP 0.409524 0.782051
104 MYR AMP 0.409091 0.771084
105 KB1 0.409091 0.805195
106 SRA 0.408602 0.728395
107 AU1 0.408163 0.75
108 MHZ 0.408163 0.8
109 M33 0.408163 0.782051
110 LEU LMS 0.407407 0.7
111 WSA 0.40678 0.704545
112 BA3 0.40625 0.769231
113 MAO 0.40625 0.8
114 A12 0.40625 0.7625
115 AP2 0.40625 0.7625
116 G5A 0.405941 0.715909
117 DSH 0.404255 0.837838
118 ATP 0.40404 0.769231
119 WAQ 0.40367 0.765432
120 YLC 0.403361 0.792683
121 QQX 0.402174 0.691358
122 AP5 0.402062 0.769231
123 B4P 0.402062 0.769231
124 GAP 0.401961 0.772152
125 PAJ 0.401869 0.790123
126 4AD 0.401869 0.797468
127 AYB 0.401639 0.807229
128 5FA 0.4 0.769231
129 A3N 0.4 0.833333
130 7MD 0.4 0.792683
131 TXA 0.4 0.78481
132 AQP 0.4 0.769231
133 A2R 0.4 0.759494
134 APC 0.4 0.7625
135 PTJ 0.4 0.756098
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
Feedback