Receptor
PDB id Resolution Class Description Source Keywords
2PID 2.2 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL TYROSYL-TRNA SYNTHE COMPLEX WITH AN ADENYLATE ANALOG HOMO SAPIENS AMINOACYL-TRNA SYNTHETASE PROTEIN-SUBSTRATE COMPLEX ATP-BILIGASE MITOCHONDRION NUCLEOTIDE-BINDING PROTEIN BIOSYNTH
Ref.: CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL TYROSYL-TR SYNTHETASE REVEALS COMMON AND IDIOSYNCRATIC FEATURE STRUCTURE V. 15 1505 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
YSA A:384;
B:384;
Valid;
Valid;
none;
none;
submit data
509.493 C19 H23 N7 O8 S c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2PID 2.2 Å EC: 6.1.1.1 CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL TYROSYL-TRNA SYNTHE COMPLEX WITH AN ADENYLATE ANALOG HOMO SAPIENS AMINOACYL-TRNA SYNTHETASE PROTEIN-SUBSTRATE COMPLEX ATP-BILIGASE MITOCHONDRION NUCLEOTIDE-BINDING PROTEIN BIOSYNTH
Ref.: CRYSTAL STRUCTURE OF HUMAN MITOCHONDRIAL TYROSYL-TR SYNTHETASE REVEALS COMMON AND IDIOSYNCRATIC FEATURE STRUCTURE V. 15 1505 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 2PID - YSA C19 H23 N7 O8 S c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2PID - YSA C19 H23 N7 O8 S c1cc(ccc1C....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1WQ4 - TYR C9 H11 N O3 c1cc(ccc1C....
2 2YXN - AZY C9 H10 N4 O3 c1cc(c(cc1....
3 1WQ3 - IYR C9 H10 I N O3 c1cc(c(cc1....
4 1X8X - TYR C9 H11 N O3 c1cc(ccc1C....
5 1Y42 - TYR C9 H11 N O3 c1cc(ccc1C....
6 1JIL ic50 = 4 nM 485 C17 H24 N2 O8 C[C@@H]1[C....
7 2PID - YSA C19 H23 N7 O8 S c1cc(ccc1C....
8 1TYB - TYR C9 H11 N O3 c1cc(ccc1C....
9 4TS1 Kd = 11.6 uM TYR C9 H11 N O3 c1cc(ccc1C....
10 1TYD - TYR C9 H11 N O3 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: YSA; Similar ligands found: 217
No: Ligand ECFP6 Tc MDL keys Tc
1 YSA 1 1
2 SSA 0.76087 0.952941
3 5CA 0.744681 0.952941
4 A5A 0.731183 0.940476
5 DSZ 0.729167 0.952941
6 LSS 0.729167 0.931035
7 GSU 0.72449 0.952941
8 KAA 0.707071 0.920455
9 WSA 0.700935 0.987952
10 54H 0.697917 0.918605
11 VMS 0.697917 0.918605
12 53H 0.690722 0.908046
13 TSB 0.690722 0.929412
14 52H 0.680412 0.908046
15 NSS 0.66 0.952941
16 NVA LMS 0.653465 0.920455
17 LEU LMS 0.647059 0.920455
18 G5A 0.645833 0.952941
19 YAP 0.632075 0.847059
20 8X1 0.607843 0.920455
21 D3Y 0.607843 0.752941
22 8PZ 0.601852 0.97619
23 5AS 0.6 0.886364
24 P5A 0.579439 0.910112
25 8Q2 0.577586 0.965116
26 LMS 0.569892 0.939759
27 TYR AMP 0.5625 0.825581
28 4YB 0.561404 0.953488
29 649 0.555556 0.954023
30 AHX 0.53211 0.806818
31 FA5 0.530973 0.835294
32 SON 0.53 0.793103
33 CA0 0.524752 0.781609
34 SLU 0.52381 0.94186
35 5AL 0.52381 0.790698
36 3NZ 0.522523 0.747126
37 A 0.520833 0.776471
38 AMP 0.520833 0.776471
39 5X8 0.519608 0.729412
40 SRP 0.514019 0.813953
41 ABM 0.50505 0.758621
42 A2D 0.50505 0.8
43 DLL 0.504505 0.811765
44 FYA 0.504425 0.811765
45 AN2 0.5 0.790698
46 XAH 0.5 0.78022
47 SRA 0.5 0.802326
48 AMO 0.495495 0.813953
49 ADX 0.495146 0.894118
50 AU1 0.495146 0.781609
51 A12 0.49505 0.772727
52 AP2 0.49505 0.772727
53 BA3 0.49505 0.8
54 AOC 0.494949 0.697674
55 NB8 0.491228 0.806818
56 B4P 0.490196 0.8
57 ADP 0.490196 0.77907
58 AP5 0.490196 0.8
59 5CD 0.48913 0.682353
60 7MD 0.487395 0.78022
61 8QN 0.486486 0.790698
62 9ZA 0.486486 0.775281
63 9ZD 0.486486 0.775281
64 GAP 0.485981 0.761364
65 AT4 0.485437 0.793103
66 LAD 0.482456 0.777778
67 WAQ 0.482456 0.775281
68 M33 0.480769 0.770115
69 ME8 0.478261 0.78022
70 TXA 0.478261 0.772727
71 5N5 0.478261 0.674419
72 MAP 0.477477 0.764045
73 DAL AMP 0.477477 0.770115
74 SAH 0.476636 0.712644
75 50T 0.47619 0.75
76 ACP 0.47619 0.781609
77 ATP 0.47619 0.77907
78 SFG 0.47619 0.697674
79 HEJ 0.47619 0.77907
80 3UK 0.473684 0.802326
81 OOB 0.473214 0.811765
82 XYA 0.472527 0.694118
83 ADN 0.472527 0.694118
84 RAB 0.472527 0.694118
85 ANP 0.472222 0.781609
86 AQP 0.471698 0.77907
87 APR 0.471698 0.77907
88 APC 0.471698 0.772727
89 5FA 0.471698 0.77907
90 PRX 0.471698 0.741573
91 AR6 0.471698 0.77907
92 9SN 0.470085 0.766667
93 B5V 0.469565 0.813953
94 3DH 0.469388 0.678161
95 PAJ 0.469027 0.73913
96 4AD 0.469027 0.804598
97 TYM 0.467742 0.835294
98 ADV 0.46729 0.772727
99 SA8 0.46729 0.663043
100 AGS 0.46729 0.804598
101 ADP PO3 0.46729 0.776471
102 RBY 0.46729 0.772727
103 SAP 0.46729 0.804598
104 AD9 0.46729 0.761364
105 B5Y 0.466102 0.804598
106 9K8 0.465517 0.778947
107 1ZZ 0.465517 0.723404
108 00A 0.464912 0.775281
109 7MC 0.464 0.763441
110 SMM 0.459459 0.680851
111 S7M 0.459459 0.684783
112 ACQ 0.458716 0.781609
113 SAM 0.458716 0.684783
114 TAT 0.458716 0.793103
115 T99 0.458716 0.793103
116 AMP DBH 0.458333 0.761364
117 A4D 0.457447 0.694118
118 A3S 0.457143 0.729412
119 ADQ 0.45614 0.781609
120 6RE 0.455446 0.67033
121 B5M 0.453782 0.804598
122 DTA 0.453608 0.729412
123 M2T 0.453608 0.666667
124 PTJ 0.452991 0.747253
125 YLC 0.452381 0.76087
126 YLB 0.452381 0.744681
127 YLP 0.451613 0.744681
128 A22 0.451327 0.790698
129 ATF 0.45045 0.752809
130 ALF ADP 0.45045 0.725275
131 ADP ALF 0.45045 0.725275
132 SAI 0.449541 0.685393
133 MYR AMP 0.449153 0.705263
134 KB1 0.449153 0.673913
135 OAD 0.448276 0.781609
136 ADP BMA 0.448276 0.761364
137 25A 0.447368 0.8
138 A3N 0.446602 0.651685
139 J7C 0.446602 0.677778
140 6YZ 0.446429 0.781609
141 VO4 ADP 0.446429 0.770115
142 ADP VO4 0.446429 0.770115
143 PR8 0.444444 0.769231
144 LAQ 0.443548 0.76087
145 A1R 0.443478 0.775281
146 0UM 0.443478 0.655914
147 EP4 0.443299 0.644444
148 EEM 0.441441 0.648936
149 3OD 0.440678 0.781609
150 48N 0.44 0.766667
151 4UU 0.439024 0.784091
152 ARG AMP 0.439024 0.734043
153 NXX 0.436508 0.793103
154 DND 0.436508 0.793103
155 9X8 0.435897 0.784091
156 A3T 0.435185 0.697674
157 F2R 0.435115 0.744681
158 5SV 0.434783 0.709677
159 MTA 0.434343 0.678161
160 IOT 0.434109 0.736842
161 A A 0.432203 0.77907
162 A3R 0.431034 0.775281
163 7C5 0.430894 0.719101
164 YLA 0.430769 0.744681
165 A7D 0.429907 0.701149
166 JB6 0.428571 0.816092
167 S4M 0.428571 0.645833
168 BIS 0.428571 0.736264
169 GJV 0.428571 0.663043
170 LPA AMP 0.428571 0.741935
171 AYB 0.427481 0.736842
172 GA7 0.427419 0.772727
173 80F 0.425373 0.782609
174 NAX 0.425197 0.788889
175 25L 0.425 0.790698
176 DQV 0.424 0.811765
177 TAD 0.424 0.777778
178 K15 0.423729 0.642105
179 VRT 0.423423 0.696629
180 DSH 0.423077 0.677778
181 A3G 0.423077 0.72093
182 4UV 0.422764 0.784091
183 TXE 0.421875 0.775281
184 OMR 0.421875 0.715789
185 COD 0.421053 0.739583
186 ATP A A A 0.418033 0.788235
187 ZAS 0.417476 0.693182
188 67D 0.416667 0.931035
189 SXZ 0.416667 0.684783
190 YLY 0.416058 0.736842
191 62X 0.415254 0.628866
192 EO7 0.415094 0.896552
193 A5D 0.414414 0.729412
194 6V0 0.414062 0.766667
195 NAI 0.414062 0.775281
196 TXD 0.414062 0.775281
197 MHZ 0.412844 0.65625
198 MAO 0.411215 0.709677
199 A3P 0.411215 0.776471
200 AF3 ADP 3PG 0.410853 0.73913
201 AMP NAD 0.410448 0.790698
202 NAD 0.410448 0.811765
203 GEK 0.410256 0.727273
204 NEC 0.409524 0.636364
205 AHZ 0.409449 0.723404
206 2VA 0.409091 0.681818
207 3AM 0.407767 0.744186
208 BT5 0.407407 0.755319
209 CNA 0.406015 0.813953
210 AR6 AR6 0.404762 0.77907
211 AFH 0.404762 0.758242
212 A3D 0.404412 0.802326
213 5AD 0.404255 0.630952
214 4UW 0.403101 0.758242
215 7D5 0.401961 0.707865
216 GTA 0.401575 0.741935
217 NAQ 0.4 0.766667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2PID; Ligand: YSA; 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: 2pid.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2PID; Ligand: YSA; 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: 2pid.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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