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 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: VRT; Similar ligands found: 155
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 XYA 0.493671 0.897059
12 ADN 0.493671 0.897059
13 RAB 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 NWW 0.457831 0.808824
31 5CD 0.457831 0.828571
32 KAA 0.457143 0.711111
33 GSU 0.457143 0.715909
34 6RE 0.455556 0.826667
35 EEM 0.454545 0.842105
36 DTA 0.453488 0.783784
37 A2P 0.451613 0.730769
38 5CA 0.45098 0.735632
39 A5A 0.45 0.701149
40 3AM 0.449438 0.753247
41 SAI 0.44898 0.849315
42 MTA 0.448276 0.84507
43 K15 0.447619 0.855263
44 5N5 0.445783 0.869565
45 SMM 0.445545 0.810127
46 AMP 0.444444 0.766234
47 A 0.444444 0.766234
48 DSZ 0.442308 0.715909
49 AN2 0.442105 0.759494
50 EP4 0.44186 0.821918
51 54H 0.441176 0.685393
52 VMS 0.441176 0.685393
53 7D3 0.44086 0.716049
54 GJV 0.44086 0.815789
55 A4D 0.440476 0.869565
56 5AL 0.44 0.782051
57 OVE 0.43956 0.7375
58 ME8 0.439252 0.792683
59 NWQ 0.438202 0.811594
60 AHX 0.438095 0.8
61 TSB 0.436893 0.712644
62 QA7 0.436893 0.775
63 53H 0.436893 0.677778
64 M2T 0.436782 0.8
65 XAH 0.436364 0.771084
66 A3P 0.43617 0.74359
67 8QN 0.432692 0.782051
68 5AD 0.432099 0.794118
69 5AS 0.431579 0.696629
70 SRP 0.431373 0.807692
71 45A 0.430108 0.769231
72 ABM 0.430108 0.769231
73 V3L 0.43 0.746835
74 PRX 0.428571 0.818182
75 0XU 0.428571 0.84507
76 52H 0.427184 0.677778
77 A7D 0.427083 0.873239
78 NB8 0.425926 0.777778
79 SXZ 0.425926 0.842105
80 V2G 0.425743 0.756098
81 PPS 0.425743 0.678161
82 62X 0.424528 0.810127
83 ATR 0.424242 0.74359
84 AMP MG 0.423913 0.776316
85 3AD 0.423529 0.882353
86 3L1 0.423529 0.871429
87 3D1 0.423529 0.871429
88 YSA 0.423423 0.696629
89 ADX 0.42268 0.697674
90 CA0 0.42268 0.772152
91 7D4 0.42268 0.716049
92 HY8 0.422414 0.866667
93 KH3 0.421053 0.868421
94 N5O 0.419355 0.913043
95 9ZA 0.419048 0.743902
96 GEK 0.419048 0.826667
97 9ZD 0.419048 0.743902
98 KG4 0.418367 0.772152
99 8LH 0.417476 0.807692
100 HZ2 0.417391 0.866667
101 ADP 0.416667 0.769231
102 LAD 0.416667 0.790123
103 KL2 0.41573 0.717949
104 YLB 0.415254 0.817073
105 AMO 0.415094 0.807692
106 NSS 0.415094 0.715909
107 A2D 0.414894 0.769231
108 2A5 0.414141 0.772152
109 YLP 0.413793 0.795181
110 LMS 0.413043 0.678161
111 ACK 0.413043 0.736842
112 QQY 0.413043 0.7
113 1ZZ 0.412844 0.771084
114 SON 0.412371 0.7625
115 Y3J 0.411765 0.746479
116 8LE 0.411765 0.753086
117 KYE 0.410714 0.797468
118 N5A 0.410526 0.884058
119 S4M 0.410526 0.810127
120 PAP 0.41 0.75641
121 8LQ 0.409524 0.807692
122 DAL AMP 0.409524 0.782051
123 KB1 0.409091 0.805195
124 MYR AMP 0.409091 0.771084
125 SRA 0.408602 0.728395
126 AU1 0.408163 0.75
127 M33 0.408163 0.782051
128 MHZ 0.408163 0.8
129 WSA 0.40678 0.704545
130 A12 0.40625 0.7625
131 BA3 0.40625 0.769231
132 AP2 0.40625 0.7625
133 MAO 0.40625 0.8
134 G5A 0.405941 0.715909
135 DSH 0.404255 0.837838
136 HEJ 0.40404 0.769231
137 ATP 0.40404 0.769231
138 WAQ 0.40367 0.765432
139 YLC 0.403361 0.792683
140 QQX 0.402174 0.691358
141 B4P 0.402062 0.769231
142 AP5 0.402062 0.769231
143 GAP 0.401961 0.772152
144 PAJ 0.401869 0.790123
145 4AD 0.401869 0.797468
146 AYB 0.401639 0.807229
147 AQP 0.4 0.769231
148 APC 0.4 0.7625
149 A2R 0.4 0.759494
150 7MD 0.4 0.792683
151 ARG AMP 0.4 0.761905
152 A3N 0.4 0.833333
153 TXA 0.4 0.78481
154 5FA 0.4 0.769231
155 PTJ 0.4 0.756098
Similar Ligands (3D)
Ligand no: 1; Ligand: VRT; 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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