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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 with APoc: 172
This union binding pocket(no: 1) in the query (biounit: 4hwt.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
2 3IB1 IMN 1.44928
3 5WS9 OXL 1.45278
4 6E1Q CFA 1.69492
5 5X7Q GLC GLC GLC GLC 1.69492
6 6FA4 D1W 1.7341
7 4MOB ADP 1.80723
8 12AS AMP 1.81818
9 1OFL NGK GCD 1.93705
10 4HPP GLU 1.93705
11 4WOE ADP 1.93705
12 4DXD 9PC 2.0202
13 4KCT PYR 2.17918
14 5KJW 53C 2.17918
15 4RF7 ARG 2.17918
16 2VFT SOR 2.17918
17 3E9I XAH 2.17918
18 1Q19 SSC 2.17918
19 3PUN FUC GAL NDG FUC 2.21519
20 3OYW TDG 2.23881
21 5LHT TIH 2.38095
22 2XGT NSS 2.42131
23 3CBC DBS 2.52525
24 3EFS BTN 2.57511
25 3HXU A5A 2.66344
26 4C2C ALA ALA ALA 2.66344
27 2RDE C2E 2.78884
28 5JJU AMP 2.94118
29 3WUD GLC GAL 2.94118
30 4GLW NMN 2.95082
31 4YUW 4JU 2.96053
32 1WPY BTN 2.97872
33 3WV6 GAL GLC 3.04054
34 3CM2 X23 3.07692
35 3KFF XBT 3.08642
36 3KFF ZBT 3.08642
37 5LUN OGA 3.125
38 1VA6 P2S 3.1477
39 1VA6 ADP 3.1477
40 2VDF OCT 3.16206
41 5TZO 7V7 3.19149
42 5H9Q TD2 3.22581
43 4XWM CBI 3.38983
44 2P3V SRT 3.51562
45 5GLT BGC GAL NAG GAL 3.52113
46 4NV7 COA 3.52564
47 1OSS BEN 3.58744
48 4Z87 GDP 3.63196
49 3TAY MN0 3.68098
50 1UTJ ABN 3.71901
51 5T7I LAT NAG GAL 3.87097
52 1G51 AMO 3.87409
53 5NIU 8YZ 3.90625
54 5LY1 PPI 3.93701
55 4ZTD ALA GLY ALA GLY ALA 3.95257
56 5N2F 8HW 4.03226
57 5U98 1KX 4.0404
58 5WL1 D3D 4.0404
59 5WL1 CUY 4.0404
60 3NEM AMO 4.11622
61 3A7R LAQ 4.1543
62 4O9S 2RY 4.18605
63 3ZXR P3S 4.35835
64 3ZXR IQ1 4.35835
65 6E08 NAP 4.35835
66 1E1O LYS 4.35835
67 6GNO XDI 4.44444
68 5F6U 5VK 4.4586
69 3ILR SGN IXD 4.59459
70 2ZQO NGA 4.61538
71 4XTX 590 4.81482
72 4KBA 1QM 4.83384
73 2VL1 GLY GLY 4.84262
74 1REQ DCA 4.84262
75 1B09 PC 4.85437
76 4WVW SLT 4.86111
77 4DQ2 BTX 4.87805
78 4H2W AMP 4.91329
79 4H2W 5GP 4.91329
80 4H2X G5A 4.91329
81 3MF2 AMP 4.91329
82 3E85 BSU 5.06329
83 1X54 4AD 5.08475
84 3ZXE PGZ 5.26316
85 5OCG 9R5 5.29101
86 5L2R MLA 5.32688
87 2ZTG A5A 5.32688
88 1F9V ADP 5.4755
89 3TCT 3MI 5.51181
90 2XIQ MLC 5.56901
91 1U0A BGC BGC BGC BGC 5.60748
92 3A16 PXO 5.63003
93 5AYT L6Y 5.66038
94 5NLD LBT 5.7554
95 3A5Y KAA 5.7971
96 1ZNY GDP 5.7971
97 4IAW LIZ 5.85106
98 3G08 FEE 6.06061
99 3A5Z KAA 6.09756
100 3RUG DB6 6.22407
101 3SAO DBH 6.25
102 5A89 FMN 6.41026
103 5A89 ADP 6.41026
104 2JK0 ASP 6.46154
105 3EM0 CHD 6.52174
106 3NV3 GAL NAG MAN 6.52174
107 2RCU BUJ 6.53753
108 3MTX PGT 6.62252
109 2AG4 LP3 6.70732
110 2AG4 OLA 6.70732
111 3WG3 A2G GAL NAG FUC 6.74157
112 5M6N 7H9 6.77966
113 3VV1 GAL FUC 6.875
114 4MTI 2DX 6.95652
115 4RKX 3S9 7.27969
116 1QY1 PRZ 7.47126
117 1YFS ALA 7.50605
118 5FUI APY 7.57576
119 4R3U 3HC 7.59494
120 4R3U 3KK 7.59494
121 1QKQ MAN 7.74648
122 3L5R 47X 8.19672
123 5V59 8X1 8.23245
124 5DYO FLU 8.25688
125 3ACL 3F1 8.44595
126 5NEA 8V8 8.84615
127 2DXU BT5 8.93617
128 5IXG OTP 9.46746
129 2BHW XAT 9.48276
130 2ART LPA AMP 9.54198
131 3IWD M2T 9.67742
132 4OIT MAN 9.73451
133 4YLZ LAT NAG GAL 9.80392
134 1WUB OTP 10.1124
135 4D52 GXL 10.4762
136 4K55 H6P 10.4839
137 4WO4 JLS 10.628
138 1LSH PLD 10.6583
139 3UW4 MAA CHG PRO 0DQ 10.8696
140 2BVE PH5 10.9244
141 3GUZ PAF 11.3636
142 5N2D 8J8 11.8056
143 1Y7P RIP 12.1076
144 4XMF HSM 13.0435
145 2CJ9 SSA 14.2857
146 3QO8 SSA 15.0121
147 5XIO HFG 15.0602
148 2J3M PRI 15.2542
149 2J3M ATP 15.2542
150 2QL9 CIT 16.4948
151 2CJU PHX 16.5289
152 5LXT GTP 17.4825
153 2W5P CL8 18.1208
154 1WLE SRP 18.1598
155 4H2V AMP 18.1818
156 2ZHL NAG GAL GAL NAG 18.2432
157 4OJP MAL 18.6441
158 5VAD 91Y 20.0969
159 5VAD PRO 20.0969
160 2HRL SIA GAL SIA BGC NGA CEQ 20.4724
161 2D6M LBT 22.6415
162 4CS4 AXZ 22.9927
163 4CS4 ANP 22.9927
164 4F7E 0SH 23.4694
165 3L9R L9Q 23.4694
166 3L9R L9R 23.4694
167 1SES AHX 26.1501
168 3IAL PR8 34.6247
169 5XIJ ANP 34.8668
170 5XIJ 873 34.8668
171 4YDQ ANP 36.3196
172 4YDQ HFG 36.3196
Pocket No.: 2; Query (leader) PDB : 4HWT; Ligand: 1B2; Similar sites found with APoc: 23
This union binding pocket(no: 2) in the query (biounit: 4hwt.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4FFG 0U8 1.21065
2 2RGJ FAD 1.74129
3 1UNB AKG 1.92926
4 1UNB PN1 1.92926
5 1SS4 GSH 1.96078
6 4P8K FAD 2.17918
7 1ELI PYC 2.31362
8 2P1M IHP 3.75
9 3N0Y APC 3.91061
10 2D24 XYS XYS 4.11622
11 1W6P NDG GAL 4.47761
12 3B2Q ATP 4.84262
13 5O6Y 5YA 5.14019
14 5D3X 4IP 5.38922
15 2BW7 ECS 5.47945
16 5ODY 9SK 6.52174
17 5IXH OTP 7.45342
18 2GJ5 VD3 8.64198
19 2XG5 EC5 10.4046
20 2XG5 EC2 10.4046
21 1A78 TDG 10.4478
22 1A2C 34H LEU PRJ OAR 11.1969
23 2GU8 796 15
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