Receptor
PDB id Resolution Class Description Source Keywords
4HWT 2.3 Å EC: 6.1.1.3 CRYSTAL STRUCTURE OF HUMAN THREONYL-TRNA SYNTHETASE BOUND TO INHIBITOR HOMO SAPIENS AMINOACYL-TRNA SYNTHETASE PROTEIN-INHIBITOR COMPLEX LIGASEINHIBITOR COMPLEX
Ref.: IDENTIFICATION OF BACTERIA-SELECTIVE THREONYL-TRNA SYNTHETASE SUBSTRATE INHIBITORS BY STRUCTURE-BASED J.MED.CHEM. V. 56 1748 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1B2 A:802;
B:802;
Valid;
Valid;
none;
none;
Ki > 50000 nM
374.414 C17 H18 N4 O4 S C[C@H...
ZN B:801;
A:801;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HWT 2.3 Å EC: 6.1.1.3 CRYSTAL STRUCTURE OF HUMAN THREONYL-TRNA SYNTHETASE BOUND TO INHIBITOR HOMO SAPIENS AMINOACYL-TRNA SYNTHETASE PROTEIN-INHIBITOR COMPLEX LIGASEINHIBITOR COMPLEX
Ref.: IDENTIFICATION OF BACTERIA-SELECTIVE THREONYL-TRNA SYNTHETASE SUBSTRATE INHIBITORS BY STRUCTURE-BASED J.MED.CHEM. V. 56 1748 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4HWT Ki > 50000 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4HWT Ki > 50000 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HWS Ki = 0.8 nM 1B3 C18 H18 Cl N5 O4 S C[C@H]([C@....
2 4P3P Ki = 4 nM 2CR C28 H43 N O6 C[C@H]1C[C....
3 4HWP Ki = 17.2 nM X16 C19 H21 N5 O4 S Cc1nc2cc(c....
4 4HWO Ki = 2.9 nM 409 C18 H19 N5 O4 S C[C@H]([C@....
5 4HWR Ki = 182 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
6 1EVL - TSB C14 H21 N7 O8 S C[C@H]([C@....
7 1FYF - SSA C13 H19 N7 O8 S c1nc(c2c(n....
8 1EVK - THR C4 H9 N O3 C[C@H]([C@....
9 3UH0 - TSB C14 H21 N7 O8 S C[C@H]([C@....
10 4HWT Ki > 50000 nM 1B2 C17 H18 N4 O4 S C[C@H]([C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1B2; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 1B2 1 1
2 X16 0.545455 0.873239
3 409 0.539326 0.885714
4 1B3 0.533333 0.826667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HWT; Ligand: 1B2; Similar sites found: 91
This union binding pocket(no: 1) in the query (biounit: 4hwt.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 0.006116 0.43327 None
2 5HWV MBN 0.01956 0.406 None
3 3IB1 IMN 0.01451 0.41265 1.44928
4 5X7Q GLC GLC GLC GLC 0.02023 0.40106 1.69492
5 4MOB ADP 0.003896 0.44396 1.80723
6 1OFL NGK GCD 0.001614 0.45969 1.93705
7 4HPP GLU 0.02085 0.40542 1.93705
8 4WOE ADP 0.02258 0.40305 1.93705
9 4KCT PYR 0.00298 0.4423 2.17918
10 5KJW 53C 0.008706 0.42735 2.17918
11 2VFT SOR 0.01038 0.4111 2.17918
12 3PUN FUC GAL NDG FUC 0.02635 0.40045 2.21519
13 3OYW TDG 0.02414 0.40132 2.23881
14 3CBC DBS 0.01958 0.40574 2.52525
15 3EFS BTN 0.004212 0.40965 2.57511
16 3HXU A5A 0.0002957 0.43893 2.66344
17 4C2C ALA ALA ALA 0.01579 0.41482 2.66344
18 5JJU AMP 0.003192 0.43115 2.94118
19 4GLW NMN 0.006029 0.4369 2.95082
20 3WV6 GAL GLC 0.005968 0.42506 3.04054
21 3CM2 X23 0.02006 0.40544 3.07692
22 3KFF ZBT 0.01234 0.41624 3.08642
23 3KFF XBT 0.01234 0.41624 3.08642
24 5LUN OGA 0.01311 0.40617 3.125
25 2VDF OCT 0.03519 0.40397 3.16206
26 5H9Q TD2 0.0005449 0.49288 3.22581
27 5GLT BGC GAL NAG GAL 0.005712 0.42041 3.52113
28 1OSS BEN 0.0156 0.41104 3.58744
29 3G1Z AMP 0.01206 0.40792 3.68098
30 5T7I LAT NAG GAL 0.006352 0.43273 3.87097
31 5LY1 PPI 0.009958 0.41335 3.93701
32 4ZTD ALA GLY ALA GLY ALA 0.003631 0.43949 3.95257
33 5J8O 6GZ 0.001009 0.445 4.03226
34 5N2F 8HW 0.0009986 0.41576 4.03226
35 1E1O LYS 0.0008167 0.41042 4.35835
36 5F6U 5VK 0.0002516 0.49617 4.4586
37 2WZ5 MET 0.00003023 0.57093 4.57516
38 4KBA 1QM 0.01219 0.41195 4.83384
39 1REQ DCA 0.01606 0.41183 4.84262
40 1B09 PC 0.01564 0.41353 4.85437
41 4WVW SLT 0.009639 0.40185 4.86111
42 4H2W AMP 0.00006975 0.49706 4.91329
43 4H2W 5GP 0.00009577 0.48541 4.91329
44 4H2X G5A 0.00011 0.47763 4.91329
45 3MF2 AMP 0.00005095 0.4673 4.91329
46 1X54 4AD 0.009653 0.40253 5.08475
47 4DSU BZI 0.005693 0.43674 5.29101
48 5L2R MLA 0.001381 0.47372 5.32688
49 2ZTG A5A 0.003492 0.41688 5.32688
50 1U0A BGC BGC BGC BGC 0.009054 0.40219 5.60748
51 3A16 PXO 0.003677 0.43036 5.63003
52 1ZNY GDP 0.007842 0.42628 5.7971
53 3A5Y KAA 0.001904 0.40385 5.7971
54 4IAW LIZ 0.01848 0.40297 5.85106
55 3A5Z KAA 0.0004577 0.41776 6.09756
56 3SAO DBH 0.002843 0.44493 6.25
57 3MTX PGT 0.004331 0.42652 6.62252
58 3WG3 A2G GAL NAG FUC 0.02087 0.40032 6.74157
59 5M6N 7H9 0.008177 0.42954 6.77966
60 3VV1 GAL FUC 0.00921 0.4055 6.875
61 4MTI 2DX 0.009274 0.42646 6.95652
62 4RKX 3S9 0.01967 0.40588 7.27969
63 1YFS ALA 0.003788 0.43521 7.50605
64 5FUI APY 0.0004423 0.48858 7.57576
65 1QKQ MAN 0.000462 0.42662 7.74648
66 5DYO FLU 0.01403 0.41435 8.25688
67 3ACL 3F1 0.003699 0.41968 8.44595
68 2BHW XAT 0.03138 0.40058 9.48276
69 3IWD M2T 0.007715 0.42959 9.67742
70 4YLZ LAT NAG GAL 0.006306 0.43259 9.80392
71 4K55 H6P 0.001656 0.45856 10.4839
72 3UW4 MAA CHG PRO 0DQ 0.0102 0.42413 10.8696
73 2BVE PH5 0.03116 0.40694 10.9244
74 1Y7P RIP 0.004 0.42723 12.1076
75 4XMF HSM 0.01311 0.40445 13.0435
76 2CJ9 SSA 0.002024 0.42333 14.2857
77 3QO8 SSA 0.0008192 0.44907 15.0121
78 2J3M PRI 0.00001335 0.4836 15.2542
79 2J3M ATP 0.00004994 0.46916 15.2542
80 2QL9 CIT 0.02416 0.40099 16.4948
81 2CJU PHX 0.02737 0.40059 16.5289
82 2W5P CL8 0.00119 0.47171 18.1208
83 1WLE SRP 0.0008027 0.44057 18.1598
84 4H2V AMP 0.00004101 0.47897 18.1818
85 2ZHL NAG GAL GAL NAG 0.007803 0.41286 18.2432
86 4OJP MAL 0.003273 0.44751 18.6441
87 5VAD PRO 0.0006278 0.45917 20.0969
88 2HRL SIA GAL SIA BGC NGA CEQ 0.009301 0.4178 20.4724
89 2D6M LBT 0.009094 0.40817 22.6415
90 1SES AHX 0.002012 0.43155 26.1501
91 3IAL PR8 0.00008256 0.45886 34.6247
Pocket No.: 2; Query (leader) PDB : 4HWT; Ligand: 1B2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4hwt.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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