Receptor
PDB id Resolution Class Description Source Keywords
1R6T 2.1 Å EC: 6.1.1.2 CRYSTAL STRUCTURE OF HUMAN TRYPTOPHANYL-TRNA SYNTHETASE HOMO SAPIENS CLASS IC TRNA SYNTHETASE ROSSMANN FOLD CATALYTICAL DOMAIN RECOGNITION DOMAIN BOUND TRP-AMP LIGASE
Ref.: CRYSTAL STRUCTURES THAT SUGGEST LATE DEVELOPMENT OF CODE COMPONENTS FOR DIFFERENTIATING AROMATIC SIDE C PROC.NATL.ACAD.SCI.USA V. 100 15376 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:602;
B:601;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TYM A:501;
Valid;
none;
submit data
533.431 C21 H24 N7 O8 P c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1R6T 2.1 Å EC: 6.1.1.2 CRYSTAL STRUCTURE OF HUMAN TRYPTOPHANYL-TRNA SYNTHETASE HOMO SAPIENS CLASS IC TRNA SYNTHETASE ROSSMANN FOLD CATALYTICAL DOMAIN RECOGNITION DOMAIN BOUND TRP-AMP LIGASE
Ref.: CRYSTAL STRUCTURES THAT SUGGEST LATE DEVELOPMENT OF CODE COMPONENTS FOR DIFFERENTIATING AROMATIC SIDE C PROC.NATL.ACAD.SCI.USA V. 100 15376 2003
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5UJJ - TYM C21 H24 N7 O8 P c1ccc2c(c1....
2 2QUI - LTN C11 H13 N3 O c1ccc2c(c1....
3 1R6T - TYM C21 H24 N7 O8 P c1ccc2c(c1....
4 2QUJ - TRP C11 H12 N2 O2 c1ccc2c(c1....
5 2QUH - TRP C11 H12 N2 O2 c1ccc2c(c1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1R6U - TYM C21 H24 N7 O8 P c1ccc2c(c1....
2 5UJJ - TYM C21 H24 N7 O8 P c1ccc2c(c1....
3 2QUI - LTN C11 H13 N3 O c1ccc2c(c1....
4 1R6T - TYM C21 H24 N7 O8 P c1ccc2c(c1....
5 2QUJ - TRP C11 H12 N2 O2 c1ccc2c(c1....
6 2QUH - TRP C11 H12 N2 O2 c1ccc2c(c1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1R6U - TYM C21 H24 N7 O8 P c1ccc2c(c1....
2 4J75 - TYM C21 H24 N7 O8 P c1ccc2c(c1....
3 5UJJ - TYM C21 H24 N7 O8 P c1ccc2c(c1....
4 2QUI - LTN C11 H13 N3 O c1ccc2c(c1....
5 1R6T - TYM C21 H24 N7 O8 P c1ccc2c(c1....
6 2QUJ - TRP C11 H12 N2 O2 c1ccc2c(c1....
7 2QUH - TRP C11 H12 N2 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: TYM; Similar ligands found: 267
No: Ligand ECFP6 Tc MDL keys Tc
1 TYM 1 1
2 FA5 0.72381 1
3 SRP 0.7 0.972973
4 AMO 0.673077 0.972973
5 LAD 0.669811 0.923077
6 WSA 0.666667 0.845238
7 5AL 0.663366 0.945946
8 ME8 0.648148 0.9
9 NB8 0.648148 0.935065
10 8LH 0.634615 0.921053
11 8QN 0.632075 0.945946
12 PAJ 0.626168 0.875
13 CA0 0.62 0.933333
14 KG4 0.613861 0.933333
15 4AD 0.611111 0.96
16 8LQ 0.607477 0.946667
17 DLL 0.605505 0.972603
18 PTJ 0.603604 0.886076
19 OOB 0.601852 0.972603
20 8LE 0.6 0.909091
21 YLP 0.59322 0.878049
22 QA7 0.592593 0.909091
23 A2D 0.585859 0.932432
24 3UK 0.585586 0.959459
25 B5V 0.580357 0.946667
26 WAQ 0.580357 0.922078
27 YLC 0.578512 0.9
28 YLB 0.578512 0.878049
29 AN2 0.578431 0.894737
30 AHX 0.576577 0.910256
31 BA3 0.574257 0.932432
32 AYB 0.572581 0.86747
33 AP5 0.568627 0.932432
34 B4P 0.568627 0.932432
35 ADP 0.568627 0.906667
36 YLA 0.564516 0.878049
37 AT4 0.563107 0.871795
38 00A 0.5625 0.922078
39 APR 0.561905 0.932432
40 PRX 0.561905 0.858974
41 AR6 0.561905 0.932432
42 1ZZ 0.561404 0.853659
43 FYA 0.561404 0.945946
44 ANP 0.560748 0.883117
45 B5M 0.560345 0.934211
46 M33 0.557692 0.894737
47 ADX 0.557692 0.819277
48 AD9 0.556604 0.883117
49 A 0.555556 0.905405
50 XAH 0.555556 0.876543
51 AMP 0.555556 0.905405
52 PR8 0.552632 0.911392
53 50T 0.552381 0.87013
54 ATP 0.552381 0.906667
55 ACP 0.552381 0.907895
56 HEJ 0.552381 0.906667
57 9SN 0.551724 0.910256
58 TXA 0.547826 0.921053
59 AQP 0.54717 0.906667
60 5FA 0.54717 0.906667
61 B5Y 0.547009 0.934211
62 AGS 0.542056 0.860759
63 YLY 0.541985 0.86747
64 A1R 0.539823 0.897436
65 ABM 0.539216 0.881579
66 45A 0.539216 0.881579
67 AMP MG 0.534653 0.891892
68 3OD 0.534483 0.933333
69 ACQ 0.53211 0.907895
70 9ZA 0.530973 0.897436
71 25A 0.530973 0.932432
72 9ZD 0.530973 0.897436
73 N0B 0.529851 0.901235
74 AP2 0.528846 0.896104
75 A12 0.528846 0.896104
76 AU1 0.528302 0.883117
77 4UV 0.525 0.934211
78 V1N 0.525 0.932432
79 DQV 0.52459 0.945946
80 ATF 0.522523 0.871795
81 A22 0.522124 0.92
82 DAL AMP 0.522124 0.92
83 LAQ 0.520325 0.853659
84 SRA 0.519608 0.858974
85 GAP 0.518182 0.907895
86 6YZ 0.517857 0.907895
87 OZV 0.517544 0.906667
88 OAD 0.517241 0.933333
89 RBY 0.513761 0.921053
90 ADV 0.513761 0.921053
91 V2G 0.513514 0.910256
92 HQG 0.513274 0.92
93 A3R 0.513043 0.897436
94 JNT 0.508621 0.907895
95 TXE 0.507937 0.897436
96 M24 0.507463 0.8875
97 ADP BEF 0.504673 0.905405
98 ADP MG 0.504673 0.905405
99 SON 0.504673 0.946667
100 APC 0.504587 0.896104
101 T99 0.504505 0.871795
102 TAT 0.504505 0.871795
103 5SV 0.504348 0.817073
104 9X8 0.504274 0.884615
105 25L 0.504202 0.92
106 4UU 0.504065 0.934211
107 BT5 0.5 0.86747
108 ADQ 0.5 0.933333
109 NAI 0.5 0.897436
110 DND 0.5 0.946667
111 4UW 0.5 0.898734
112 80F 0.496241 0.901235
113 IOT 0.496124 0.86747
114 BEF ADP 0.495495 0.881579
115 7MD 0.491935 0.9
116 TXD 0.488189 0.897436
117 NAX 0.488189 0.911392
118 AMP DBH 0.487805 0.883117
119 APC MG 0.486486 0.881579
120 ATP MG 0.486486 0.905405
121 ADP PO3 0.486486 0.905405
122 G3A 0.483871 0.886076
123 BIS 0.483333 0.85
124 MAP 0.482759 0.860759
125 ANP MG 0.482456 0.894737
126 ALF ADP 0.482456 0.8375
127 D4F 0.481752 0.9
128 T5A 0.480916 0.878049
129 L3W 0.48062 0.896104
130 48N 0.480315 0.910256
131 G5P 0.48 0.886076
132 SSA 0.478261 0.813953
133 6V0 0.476562 0.886076
134 LSS 0.474576 0.795455
135 F2R 0.473684 0.878049
136 KMQ 0.471545 0.896104
137 NAE 0.471014 0.909091
138 NAD 0.470149 0.945946
139 5CA 0.470085 0.813953
140 TSB 0.470085 0.790698
141 A5A 0.469565 0.8
142 VO4 ADP 0.469565 0.883117
143 AP0 0.469231 0.8625
144 ARG AMP 0.468254 0.865854
145 AFH 0.468254 0.898734
146 GA7 0.468254 0.896104
147 YSA 0.467742 0.835294
148 NAQ 0.467626 0.886076
149 MYR AMP 0.467213 0.831325
150 LMS 0.466667 0.797619
151 CNA 0.466165 0.946667
152 BV8 0.465517 0.811111
153 GTA 0.464567 0.853659
154 A3D 0.463235 0.933333
155 KAA 0.46281 0.786517
156 DSZ 0.462185 0.835294
157 54H 0.461538 0.781609
158 AF3 ADP 3PG 0.461538 0.875
159 OMR 0.461538 0.843373
160 VMS 0.461538 0.781609
161 BVT 0.460227 0.802198
162 PAP 0.460177 0.893333
163 COD 0.459259 0.825581
164 ADJ 0.458647 0.865854
165 139 0.458647 0.8875
166 UPA 0.458015 0.897436
167 AOC 0.457944 0.789474
168 53H 0.457627 0.772727
169 ADP BMA 0.454545 0.907895
170 UP5 0.453846 0.909091
171 2A5 0.451327 0.858974
172 GSU 0.45082 0.835294
173 ALF ADP 3PG 0.450382 0.875
174 BJW 0.45 0.820225
175 52H 0.449153 0.772727
176 XYA 0.44898 0.786667
177 ADN 0.44898 0.786667
178 RAB 0.44898 0.786667
179 AMP NAD 0.448529 0.945946
180 BTX 0.448529 0.855422
181 PPS 0.448276 0.797619
182 ATP A A A 0.448 0.918919
183 8PZ 0.448 0.835294
184 ATP A 0.448 0.918919
185 EAD 0.447552 0.8875
186 9K8 0.447154 0.747253
187 JB6 0.447154 0.897436
188 NAD TDB 0.44697 0.932432
189 NAD IBO 0.44697 0.932432
190 7MC 0.44697 0.878049
191 4TC 0.44697 0.910256
192 A3P 0.445455 0.905405
193 DZD 0.445255 0.898734
194 A4P 0.443609 0.835294
195 G5A 0.443478 0.813953
196 LEU LMS 0.442623 0.784091
197 5X8 0.442478 0.826667
198 TAD 0.44186 0.875
199 5AS 0.441441 0.752809
200 NSS 0.438017 0.813953
201 0WD 0.437956 0.886076
202 A2R 0.436975 0.92
203 5CD 0.435644 0.773333
204 COT 0.435583 0.818182
205 P1H 0.435374 0.865854
206 NDE 0.435374 0.921053
207 LPA AMP 0.435115 0.831325
208 SA8 0.434783 0.765432
209 ATR 0.434783 0.88
210 NVA LMS 0.434426 0.786517
211 AR6 AR6 0.434109 0.932432
212 ZID 0.433566 0.933333
213 8X1 0.433333 0.786517
214 SAH 0.431034 0.805195
215 SAI 0.431034 0.794872
216 CA3 0.430303 0.818182
217 SFG 0.429825 0.813333
218 SMM 0.428571 0.741176
219 NAJ PZO 0.428571 0.8625
220 AHZ 0.427481 0.831325
221 P5A 0.427419 0.777778
222 SAM 0.42735 0.746988
223 5N5 0.425743 0.763158
224 7D5 0.424528 0.820513
225 KOY 0.424242 0.842105
226 EEM 0.423729 0.746988
227 7D3 0.423423 0.822785
228 B1U 0.421875 0.75
229 A4D 0.421569 0.763158
230 7D4 0.421053 0.822785
231 A2P 0.419643 0.891892
232 DTA 0.419048 0.779221
233 H1Q 0.417391 0.868421
234 4TA 0.417266 0.865854
235 V47 0.416667 0.824324
236 3AM 0.416667 0.866667
237 J4G 0.416 0.96
238 V3L 0.415254 0.932432
239 38V 0.413793 0.876543
240 6AD 0.411765 0.829268
241 ARU 0.41129 0.785714
242 NDC 0.410596 0.886076
243 FB0 0.410596 0.797753
244 A5D 0.410256 0.779221
245 NJP 0.410072 0.909091
246 EP4 0.409524 0.725
247 6RE 0.409091 0.753086
248 4YB 0.409091 0.837209
249 ITT 0.408696 0.855263
250 3DH 0.407407 0.74359
251 NAJ PYZ 0.406897 0.821429
252 QXP 0.406504 0.758621
253 NDP 0.405797 0.886076
254 M2T 0.40566 0.707317
255 DCA 0.405594 0.816092
256 FDA 0.405229 0.825581
257 FNK 0.405063 0.818182
258 S7M 0.404959 0.746988
259 7C5 0.40458 0.833333
260 OZP 0.402985 0.810127
261 67D 0.402878 0.795455
262 MTA 0.401869 0.74359
263 J7C 0.401786 0.7625
264 IMO 0.401786 0.866667
265 A3S 0.4 0.826667
266 LQJ 0.4 0.906667
267 62X 0.4 0.72093
Similar Ligands (3D)
Ligand no: 1; Ligand: TYM; Similar ligands found: 2
No: Ligand Similarity coefficient
1 TYR AMP 0.9225
2 Y3U 0.8792
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1R6T; Ligand: TYM; 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: 1r6t.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback