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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 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: 125
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 ADN 0.493671 0.924242
10 RAB 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 54H 0.47 0.72093
19 VMS 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 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 AMP 0.444444 0.786667
38 A 0.444444 0.786667
39 0UM 0.442308 0.851351
40 LSS 0.442308 0.715909
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 0.707865
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 LEU LMS 0.433962 0.707865
52 QQX 0.433333 0.708861
53 SFG 0.43299 0.816901
54 9ZA 0.432692 0.78481
55 9ZD 0.432692 0.78481
56 5AD 0.432099 0.818182
57 5AS 0.431579 0.712644
58 SSA 0.431373 0.712644
59 SAM 0.43 0.792208
60 2A5 0.428571 0.746835
61 ACK 0.428571 0.756757
62 QQY 0.428571 0.717949
63 52H 0.427184 0.712644
64 PPS 0.425743 0.694118
65 EEM 0.425743 0.792208
66 GJV 0.425532 0.766234
67 AHX 0.424528 0.775
68 ATR 0.424242 0.763158
69 3D1 0.423529 0.842857
70 3AD 0.423529 0.880597
71 3L1 0.423529 0.842857
72 DAL AMP 0.423077 0.802632
73 5CA 0.423077 0.712644
74 ADX 0.42268 0.714286
75 CA0 0.42268 0.792208
76 BA3 0.421053 0.789474
77 K15 0.420561 0.805195
78 SAI 0.42 0.797297
79 SRP 0.417476 0.782051
80 SMM 0.417476 0.78481
81 ADP 0.416667 0.789474
82 B4P 0.416667 0.789474
83 KAA 0.416667 0.67033
84 GSU 0.416667 0.674157
85 AP5 0.416667 0.789474
86 V3L 0.415842 0.766234
87 NSS 0.415094 0.693182
88 DSZ 0.415094 0.693182
89 A2D 0.414894 0.789474
90 5FA 0.414141 0.789474
91 PRX 0.414141 0.815789
92 AQP 0.414141 0.789474
93 LMS 0.413043 0.694118
94 TXA 0.412844 0.805195
95 ME8 0.412844 0.746988
96 NB8 0.412844 0.753086
97 SXZ 0.412844 0.815789
98 A7D 0.412371 0.84507
99 SON 0.412371 0.759494
100 Y3J 0.411765 0.768116
101 62X 0.411215 0.78481
102 S4M 0.410526 0.7625
103 PAP 0.41 0.776316
104 KB1 0.409091 0.75641
105 SRA 0.408602 0.746835
106 AU1 0.408163 0.769231
107 M33 0.408163 0.802632
108 A12 0.40625 0.759494
109 AP2 0.40625 0.759494
110 G5A 0.405941 0.693182
111 GEK 0.40566 0.776316
112 AOC 0.404255 0.842857
113 DSH 0.404255 0.786667
114 ATP 0.40404 0.789474
115 HEJ 0.40404 0.789474
116 GAP 0.401961 0.792208
117 AMO 0.401869 0.782051
118 4AD 0.401869 0.772152
119 PAJ 0.401869 0.833333
120 48N 0.401709 0.775
121 1ZZ 0.4 0.768293
122 A3N 0.4 0.857143
123 A2R 0.4 0.779221
124 PTJ 0.4 0.797468
125 APC 0.4 0.759494
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: 43
This union binding pocket(no: 1) in the query (biounit: 5fom.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1ZEI CRS None
2 1C4Q GLA GAL BGC None
3 2I0K FAD 1.71821
4 1VAY AZA 1.74216
5 1SQL GUN 2.05479
6 4B2G V1N 2.06186
7 1BZL FAD 2.4055
8 1G5N UAP SGN IDS SGN 2.4055
9 3WLV AZA 2.74914
10 1VB3 KPA 2.74914
11 3S6X SIA GAL BGC 3.09278
12 1DKU AP2 3.43643
13 1V84 UDP 3.55731
14 4AGS GSH 3.78007
15 2Q4W FAD 3.78007
16 6EOM ALA LYS 4.12371
17 3PPQ CHT 4.811
18 1N4K I3P 4.811
19 1ZK7 FAD 5.15464
20 4GQY AMP 5.45455
21 2OVR SER LEU ILE PRO TPO PRO ASP LYS 5.49828
22 6FC1 MGP 6.25
23 3FGZ BEF 6.25
24 4DZ1 DAL 6.56371
25 3NB0 G6P 6.87285
26 3PH4 AOS 7.10059
27 6BR7 BEF 7.5188
28 4RL4 PPV 7.54717
29 5AHO TLA 7.90378
30 4NRT 2NG 9.27835
31 3KYQ DPV 10.0503
32 1H8P PC 10.0917
33 3WJO IPE 10.6529
34 2FKA BEF 10.8527
35 3HRD NIO 10.9966
36 3K7S R52 11.1732
37 2BOS GLA GAL GLC 13.2353
38 2BOS GLA GAL GLC NBU 13.2353
39 1WK9 TSB 13.6986
40 5YW5 ADE 16.2011
41 1WK8 VMS 21.134
42 4RDN 6MD 23.9521
43 2V2V V12 26.1993
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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