Receptor
PDB id Resolution Class Description Source Keywords
3COY 2.03 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE SYNTHETASE AT 2.05 ANG RESOLUTION- IN COMPLEX WITH SULPHONAI NHIBITOR 3 MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE BIOSYNTHESIS ENZYMLIGASE INHIBITORS DRUG DESIGN ATP-BINDING MAGNESIUM MEBINDING NUCLEOTIDE-BINDING
Ref.: INHIBITION OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENA SYNTHETASE BY ANALOGUES OF THE REACTION INTERMEDIAT CHEMBIOCHEM V. 9 2606 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
53H A:301;
B:302;
 Valid;
Valid;
 none;
none;
 Kd = 0.96 uM
459.477 C16 H25 N7 O7 S CC(C)...
EOH A:710;
A:711;
B:712;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
46.068 C2 H6 O CCO
GOL A:709;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3COW 1.8 Å EC: 6.3.2.1 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE SYNTHETASE AT 1.8 ANG RESOLUTION- IN COMPLEX WITH SULPHONAMI NHIBITOR 2 MYCOBACTERIUM TUBERCULOSIS MYCOBACTERIUM TUBERCULOSIS PANTOTHENATE BIOSYNTHESIS ENZYMLIGASE INHIBITORS DRUG DESIGN ATP-BINDING MAGNESIUM MEBINDING NUCLEOTIDE-BINDING
Ref.: INHIBITION OF MYCOBACTERIUM TUBERCULOSIS PANTOTHENA SYNTHETASE BY ANALOGUES OF THE REACTION INTERMEDIAT CHEMBIOCHEM V. 9 2606 2008
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IVG Kd = 50 uM FG5 C20 H18 N2 O6 S COc1ccc2c(....
2 2A84 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1N2O - BAL C3 H7 N O2 C(CN)C(=O)....
4 1N2E - PAF C6 H11 O4 CC(C)(CO)[....
5 3IMC Kd = 1100 uM BZ3 C9 H9 N O COc1ccc2c(....
6 4G5Y Kd = 1.69 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
7 3IOD Kd = 80 uM A6D C17 H18 N6 O5 S2 c1cc(cc(c1....
8 3COY Kd = 0.96 uM 53H C16 H25 N7 O7 S CC(C)(C)[C....
9 3IUB Kd = 29 uM FG2 C16 H15 N3 O4 S Cc1ccc(nc1....
10 3LE8 Kd = 860 nM 2B5 C21 H18 N2 O5 COc1ccc2c(....
11 3ISJ Kd = 210 uM A8D C11 H12 N2 O4 S COc1ccc2c(....
12 2A86 - BAL C3 H7 N O2 C(CN)C(=O)....
13 3IOE Kd = 540 uM A7D C14 H21 N5 O5 S c1nc(c2c(n....
14 4G5F Kd = 0.88 mM 15N C9 H8 O4 c1ccc2c(c1....
15 4EFK Kd = 3.18 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
16 1N2B - PAF C6 H11 O4 CC(C)(CO)[....
17 1N2G - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4DDH Kd = 0.48 mM MS0 C11 H10 O4 COc1ccc2c(....
19 3COZ Kd = 2.7 uM 54H C15 H23 N7 O7 S CC(C)[C@H]....
20 1N2H - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
21 3COW Kd = 0.125 uM 52H C16 H24 N6 O8 S CC(C)(C)[C....
22 3IOC Kd = 210 uM A5D C17 H19 N5 O3 S2 c1ccc(cc1)....
23 3IVC Kd = 76 uM FG4 C21 H17 N O6 COc1ccc2c(....
24 4EF6 Kd = 1.18 mM I2E C10 H10 O4 c1cc2c(cc1....
25 4DDK Kd = 5.13 mM 0HN C8 H6 O4 c1cc2c(cc1....
26 3IMG - BZ3 C9 H9 N O COc1ccc2c(....
27 4FZJ Kd = 0.74 mM 0W1 C8 H8 N2 O2 S Cc1c2cc(sc....
28 1N2I - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
29 3IUE Kd = 1.5 uM FG3 C18 H17 N3 O6 S Cc1ccc(nc1....
30 3IVX Kd = 1.8 uM FG6 C20 H16 N2 O7 S COc1ccc2c(....
31 2A7X - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 4DE5 Kd = 0.67 mM 0JD C9 H8 O4 c1ccc2c(c1....
33 1N2J - PAF C6 H11 O4 CC(C)(CO)[....
34 3IME Kd = 1000 uM BZ2 C9 H6 O3 c1ccc2c(c1....
35 4DDM Kd = 3.48 mM 0HO C7 H4 N2 O2 S c1cc2c(cc1....
36 3IOB Kd = 380 uM A4D C10 H13 N5 O3 S c1nc(c2c(n....
70% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IVG Kd = 50 uM FG5 C20 H18 N2 O6 S COc1ccc2c(....
2 2A84 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1N2O - BAL C3 H7 N O2 C(CN)C(=O)....
4 1N2E - PAF C6 H11 O4 CC(C)(CO)[....
5 3IMC Kd = 1100 uM BZ3 C9 H9 N O COc1ccc2c(....
6 4G5Y Kd = 1.69 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
7 3IOD Kd = 80 uM A6D C17 H18 N6 O5 S2 c1cc(cc(c1....
8 3COY Kd = 0.96 uM 53H C16 H25 N7 O7 S CC(C)(C)[C....
9 3IUB Kd = 29 uM FG2 C16 H15 N3 O4 S Cc1ccc(nc1....
10 3LE8 Kd = 860 nM 2B5 C21 H18 N2 O5 COc1ccc2c(....
11 3ISJ Kd = 210 uM A8D C11 H12 N2 O4 S COc1ccc2c(....
12 2A86 - BAL C3 H7 N O2 C(CN)C(=O)....
13 3IOE Kd = 540 uM A7D C14 H21 N5 O5 S c1nc(c2c(n....
14 4G5F Kd = 0.88 mM 15N C9 H8 O4 c1ccc2c(c1....
15 4EFK Kd = 3.18 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
16 1N2B - PAF C6 H11 O4 CC(C)(CO)[....
17 1N2G - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4DDH Kd = 0.48 mM MS0 C11 H10 O4 COc1ccc2c(....
19 3COZ Kd = 2.7 uM 54H C15 H23 N7 O7 S CC(C)[C@H]....
20 1N2H - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
21 3COW Kd = 0.125 uM 52H C16 H24 N6 O8 S CC(C)(C)[C....
22 3IOC Kd = 210 uM A5D C17 H19 N5 O3 S2 c1ccc(cc1)....
23 3IVC Kd = 76 uM FG4 C21 H17 N O6 COc1ccc2c(....
24 4EF6 Kd = 1.18 mM I2E C10 H10 O4 c1cc2c(cc1....
25 4DDK Kd = 5.13 mM 0HN C8 H6 O4 c1cc2c(cc1....
26 3IMG - BZ3 C9 H9 N O COc1ccc2c(....
27 4FZJ Kd = 0.74 mM 0W1 C8 H8 N2 O2 S Cc1c2cc(sc....
28 1N2I - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
29 3IUE Kd = 1.5 uM FG3 C18 H17 N3 O6 S Cc1ccc(nc1....
30 3IVX Kd = 1.8 uM FG6 C20 H16 N2 O7 S COc1ccc2c(....
31 2A7X - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 4DE5 Kd = 0.67 mM 0JD C9 H8 O4 c1ccc2c(c1....
33 1N2J - PAF C6 H11 O4 CC(C)(CO)[....
34 3IME Kd = 1000 uM BZ2 C9 H6 O3 c1ccc2c(c1....
35 4DDM Kd = 3.48 mM 0HO C7 H4 N2 O2 S c1cc2c(cc1....
36 3IOB Kd = 380 uM A4D C10 H13 N5 O3 S c1nc(c2c(n....
50% Homology Family (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3IVG Kd = 50 uM FG5 C20 H18 N2 O6 S COc1ccc2c(....
2 2A84 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
3 1N2O - BAL C3 H7 N O2 C(CN)C(=O)....
4 1N2E - PAF C6 H11 O4 CC(C)(CO)[....
5 3IMC Kd = 1100 uM BZ3 C9 H9 N O COc1ccc2c(....
6 4G5Y Kd = 1.69 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
7 3IOD Kd = 80 uM A6D C17 H18 N6 O5 S2 c1cc(cc(c1....
8 3COY Kd = 0.96 uM 53H C16 H25 N7 O7 S CC(C)(C)[C....
9 3IUB Kd = 29 uM FG2 C16 H15 N3 O4 S Cc1ccc(nc1....
10 3LE8 Kd = 860 nM 2B5 C21 H18 N2 O5 COc1ccc2c(....
11 3ISJ Kd = 210 uM A8D C11 H12 N2 O4 S COc1ccc2c(....
12 2A86 - BAL C3 H7 N O2 C(CN)C(=O)....
13 3IOE Kd = 540 uM A7D C14 H21 N5 O5 S c1nc(c2c(n....
14 4G5F Kd = 0.88 mM 15N C9 H8 O4 c1ccc2c(c1....
15 4EFK Kd = 3.18 mM 0OC C6 H9 N O2 S2 CN(C)S(=O)....
16 1N2B - PAF C6 H11 O4 CC(C)(CO)[....
17 1N2G - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
18 4DDH Kd = 0.48 mM MS0 C11 H10 O4 COc1ccc2c(....
19 3COZ Kd = 2.7 uM 54H C15 H23 N7 O7 S CC(C)[C@H]....
20 1N2H - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
21 3COW Kd = 0.125 uM 52H C16 H24 N6 O8 S CC(C)(C)[C....
22 3IOC Kd = 210 uM A5D C17 H19 N5 O3 S2 c1ccc(cc1)....
23 3IVC Kd = 76 uM FG4 C21 H17 N O6 COc1ccc2c(....
24 4EF6 Kd = 1.18 mM I2E C10 H10 O4 c1cc2c(cc1....
25 4DDK Kd = 5.13 mM 0HN C8 H6 O4 c1cc2c(cc1....
26 3IMG - BZ3 C9 H9 N O COc1ccc2c(....
27 4FZJ Kd = 0.74 mM 0W1 C8 H8 N2 O2 S Cc1c2cc(sc....
28 1N2I - PAJ C16 H24 N5 O10 P CC(C)(CO)[....
29 3IUE Kd = 1.5 uM FG3 C18 H17 N3 O6 S Cc1ccc(nc1....
30 3IVX Kd = 1.8 uM FG6 C20 H16 N2 O7 S COc1ccc2c(....
31 2A7X - AMP C10 H14 N5 O7 P c1nc(c2c(n....
32 4DE5 Kd = 0.67 mM 0JD C9 H8 O4 c1ccc2c(c1....
33 1N2J - PAF C6 H11 O4 CC(C)(CO)[....
34 3IME Kd = 1000 uM BZ2 C9 H6 O3 c1ccc2c(c1....
35 4DDM Kd = 3.48 mM 0HO C7 H4 N2 O2 S c1cc2c(cc1....
36 3IOB Kd = 380 uM A4D C10 H13 N5 O3 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 53H; Similar ligands found: 268
No: Ligand ECFP6 Tc MDL keys Tc
1 53H 1 1
2 52H 0.821429 1
3 A5A 0.819277 0.963855
4 SSA 0.809524 0.908046
5 VMS 0.8 0.987952
6 54H 0.8 0.987952
7 TSB 0.790698 0.952381
8 LSS 0.772727 0.953488
9 5CA 0.770115 0.908046
10 DSZ 0.752809 0.908046
11 NVA LMS 0.744444 0.898876
12 LEU LMS 0.736264 0.942529
13 NSS 0.733333 0.908046
14 KAA 0.728261 0.877778
15 GSU 0.728261 0.908046
16 G5A 0.72093 0.908046
17 YSA 0.690722 0.908046
18 5AS 0.690476 0.908046
19 8X1 0.673913 0.877778
20 8PZ 0.646465 0.908046
21 P5A 0.639175 0.868132
22 LMS 0.638554 0.939759
23 WSA 0.638095 0.918605
24 B1U 0.607843 0.858696
25 8Q2 0.601852 0.877778
26 4YB 0.584906 0.88764
27 5AL 0.578947 0.811765
28 649 0.577982 0.868132
29 SON 0.571429 0.772727
30 AHX 0.57 0.766667
31 AMP 0.563218 0.776471
32 A 0.563218 0.776471
33 45A 0.561798 0.77907
34 ABM 0.561798 0.77907
35 SRP 0.55102 0.772727
36 CA0 0.548387 0.781609
37 8LE 0.546392 0.847059
38 A2D 0.544444 0.77907
39 5X8 0.542553 0.689655
40 KG4 0.542553 0.781609
41 SLU 0.542373 0.897727
42 3DH 0.54023 0.697674
43 SRA 0.539326 0.802326
44 TXA 0.538462 0.793103
45 AN2 0.537634 0.790698
46 5N5 0.536585 0.674419
47 8LH 0.535354 0.793103
48 9ZA 0.534653 0.816092
49 8QN 0.534653 0.811765
50 9ZD 0.534653 0.816092
51 AOC 0.533333 0.697674
52 A12 0.532609 0.752809
53 AP2 0.532609 0.752809
54 BA3 0.532609 0.77907
55 ADX 0.531915 0.894118
56 AU1 0.531915 0.781609
57 M33 0.531915 0.790698
58 RAB 0.530864 0.694118
59 ADN 0.530864 0.694118
60 XYA 0.530864 0.694118
61 5CD 0.53012 0.682353
62 PAJ 0.529412 0.818182
63 ADP 0.526882 0.77907
64 AP5 0.526882 0.77907
65 B4P 0.526882 0.77907
66 8LQ 0.524752 0.793103
67 DAL AMP 0.524752 0.790698
68 9K8 0.52381 0.778947
69 PTJ 0.52381 0.827586
70 AT4 0.521277 0.793103
71 ADP MG 0.521277 0.776471
72 PRX 0.520833 0.761364
73 GAP 0.520408 0.761364
74 XAH 0.518519 0.741935
75 SA8 0.515464 0.645161
76 AMO 0.514563 0.772727
77 A4D 0.511905 0.694118
78 EP4 0.511628 0.701149
79 50T 0.510417 0.75
80 HEJ 0.510417 0.77907
81 ATP 0.510417 0.77907
82 ACP 0.510417 0.761364
83 ME8 0.509434 0.76087
84 NB8 0.509434 0.766667
85 M2T 0.505747 0.724138
86 DTA 0.505747 0.709302
87 APR 0.505155 0.77907
88 5FA 0.505155 0.77907
89 AQP 0.505155 0.77907
90 AR6 0.505155 0.77907
91 APC 0.505155 0.752809
92 ANP 0.50505 0.781609
93 ADP PO3 0.5 0.776471
94 APC MG 0.5 0.758621
95 MTA 0.5 0.697674
96 AGS 0.5 0.804598
97 RBY 0.5 0.752809
98 AD9 0.5 0.761364
99 LAD 0.5 0.73913
100 ATP MG 0.5 0.776471
101 ADV 0.5 0.752809
102 SAP 0.5 0.804598
103 4AD 0.5 0.764045
104 DLL 0.495238 0.790698
105 ATF 0.49505 0.752809
106 SAH 0.494949 0.674157
107 SAI 0.494949 0.648352
108 SFG 0.494845 0.659091
109 H1Q 0.494845 0.767442
110 7MD 0.491071 0.741935
111 OAD 0.490566 0.802326
112 3UK 0.490566 0.781609
113 OOB 0.490385 0.790698
114 S7M 0.490196 0.666667
115 SMM 0.490196 0.680851
116 SAM 0.49 0.666667
117 TAT 0.49 0.793103
118 T99 0.49 0.793103
119 ACQ 0.49 0.761364
120 A3S 0.489583 0.689655
121 6RE 0.48913 0.634409
122 9SN 0.486239 0.747253
123 EEM 0.485149 0.631579
124 FA5 0.481818 0.772727
125 YAP 0.481818 0.764045
126 1ZZ 0.481481 0.741935
127 FYA 0.481481 0.75
128 3OD 0.481481 0.802326
129 00A 0.481132 0.755556
130 A22 0.480769 0.770115
131 MAP 0.480769 0.764045
132 ALF ADP 0.480392 0.725275
133 ADP ALF 0.480392 0.725275
134 A3T 0.479592 0.717647
135 J7C 0.478723 0.641304
136 A3N 0.478723 0.651685
137 48N 0.478261 0.766667
138 YLP 0.478261 0.726316
139 ARG AMP 0.477876 0.697917
140 MYR AMP 0.477064 0.723404
141 9X8 0.476636 0.804598
142 5SV 0.47619 0.728261
143 25A 0.47619 0.77907
144 ADP VO4 0.475728 0.770115
145 VO4 ADP 0.475728 0.770115
146 6YZ 0.475728 0.761364
147 GJV 0.473684 0.62766
148 S4M 0.473684 0.628866
149 DQV 0.473684 0.790698
150 B5V 0.472222 0.772727
151 PR8 0.472222 0.731183
152 WAQ 0.472222 0.755556
153 A1R 0.471698 0.736264
154 ADQ 0.471698 0.761364
155 0UM 0.471698 0.638298
156 HQG 0.471154 0.770115
157 MAO 0.46875 0.691489
158 B5Y 0.468468 0.784091
159 B5M 0.468468 0.784091
160 DSH 0.468085 0.641304
161 NEC 0.468085 0.655172
162 BIS 0.46789 0.736264
163 7MC 0.466102 0.744681
164 YLB 0.466102 0.726316
165 YLC 0.466102 0.741935
166 K15 0.462963 0.625
167 ADP BMA 0.462963 0.741573
168 AYB 0.46281 0.71875
169 ZAS 0.462366 0.674157
170 OZV 0.462264 0.77907
171 6V0 0.461538 0.747253
172 TYR AMP 0.460177 0.744444
173 AMP DBH 0.460177 0.722222
174 A7D 0.459184 0.681818
175 F2R 0.459016 0.708333
176 A3R 0.457944 0.736264
177 TYM 0.457627 0.772727
178 7C5 0.45614 0.7
179 COD 0.455285 0.776596
180 JB6 0.454545 0.775281
181 SXZ 0.454545 0.703297
182 MHZ 0.454545 0.639175
183 YLA 0.454545 0.708333
184 62X 0.453704 0.645833
185 A3G 0.452632 0.681818
186 5AD 0.452381 0.650602
187 SO8 0.45098 0.712644
188 25L 0.45045 0.770115
189 2VA 0.45 0.741176
190 NAX 0.449153 0.731183
191 YLY 0.448819 0.71875
192 TAD 0.448276 0.758242
193 4UV 0.447368 0.764045
194 J4G 0.445455 0.764045
195 A A 0.445455 0.758621
196 TXE 0.445378 0.755556
197 OMR 0.445378 0.734043
198 LAQ 0.444444 0.76087
199 AHZ 0.444444 0.741935
200 EO7 0.443299 0.896552
201 N5A 0.443299 0.629214
202 A5D 0.441176 0.709302
203 KOY 0.440678 0.704545
204 LPA AMP 0.440678 0.741935
205 4UU 0.439655 0.764045
206 GA7 0.439655 0.752809
207 KB1 0.4375 0.621053
208 N5O 0.4375 0.651685
209 4UW 0.436975 0.758242
210 TXD 0.436975 0.755556
211 NXX 0.436975 0.772727
212 DND 0.436975 0.772727
213 NAI 0.436975 0.755556
214 VRT 0.436893 0.677778
215 3AM 0.43617 0.744186
216 GTA 0.435897 0.741935
217 GEK 0.435185 0.688889
218 IOT 0.434426 0.701031
219 AF3 ADP 3PG 0.433333 0.72043
220 3NZ 0.432432 0.688889
221 Y3J 0.431818 0.616279
222 7D7 0.430233 0.632184
223 7D5 0.430108 0.707865
224 ATP A A A 0.429825 0.767442
225 ATP A 0.429825 0.767442
226 AP0 0.429752 0.747253
227 CNA 0.427419 0.772727
228 AR6 AR6 0.42735 0.758621
229 AFH 0.42735 0.72043
230 NVA 2AD 0.427184 0.67033
231 D3Y 0.425926 0.674157
232 80F 0.425197 0.726316
233 A2P 0.424242 0.764706
234 A3P 0.424242 0.776471
235 KH3 0.423729 0.618557
236 S8M 0.422018 0.688889
237 HZ2 0.420168 0.631579
238 T5A 0.419355 0.726316
239 G3A 0.418803 0.747253
240 594 0.418605 0.795918
241 BT5 0.417323 0.71875
242 N0B 0.416667 0.708333
243 BS5 0.416 0.762887
244 G5P 0.415254 0.747253
245 AAT 0.415094 0.62766
246 6MZ 0.414141 0.767442
247 A3D 0.414062 0.802326
248 UP5 0.413223 0.764045
249 HY8 0.413223 0.631579
250 FB0 0.413043 0.7
251 NAJ PZO 0.410853 0.747253
252 A6D 0.410714 0.677419
253 2AM 0.410526 0.735632
254 4TA 0.409449 0.715789
255 AMP NAD 0.409449 0.770115
256 NAD 0.409449 0.790698
257 NAQ 0.409091 0.786517
258 4TC 0.406504 0.747253
259 UPA 0.406504 0.755556
260 DZD 0.40625 0.73913
261 V3L 0.40566 0.77907
262 2A5 0.403846 0.722222
263 A4P 0.403226 0.693878
264 PPS 0.401869 0.872093
265 NAE 0.401515 0.784091
266 7D3 0.4 0.711111
267 ATR 0.4 0.755814
268 PAP 0.4 0.767442
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3COW; Ligand: 52H; 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: 3cow.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3COW; Ligand: 52H; 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: 3cow.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
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