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Receptor
PDB id Resolution Class Description Source Keywords
1JDV 2 Å EC: 2.4.2.28 CRYSTAL STRUCTURE OF 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE COMPLEXED WITH ADENOSINE AND SULFATE ION SULFOLOBUS SOLFATARICUS ALPHA-BETA PROTEIN TRANSFERASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF A HYPERTHERMOPHILIC 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE FROM SULFOLOBUS SOLFATARICUS. J.BIOL.CHEM. V. 276 39232 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ADN A:1260;
B:2260;
D:3260;
E:4260;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
267.241 C10 H13 N5 O4 c1nc(...
SO4 A:1250;
B:2250;
C:3250;
D:4250;
E:5250;
F:6250;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1JE1 1.8 Å EC: 2.4.2.28 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE COMPLEX WITH GUANOSINE AND SULFATE SULFOLOBUS SOLFATARICUS ALPHA-BETA PROTEIN TRANSFERASE
Ref.: THREE-DIMENSIONAL STRUCTURE OF A HYPERTHERMOPHILIC 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHORYLASE FROM SULFOLOBUS SOLFATARICUS. J.BIOL.CHEM. V. 276 39232 2001
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1JDV - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 1JDT - MTA C11 H15 N5 O3 S CSC[C@@H]1....
3 1JE1 - GMP C10 H13 N5 O5 c1nc2c(n1[....
4 1JDZ - FMB C10 H12 N4 O5 C1=Nc2c(n[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1JDV - ADN C10 H13 N5 O4 c1nc(c2c(n....
2 1JDT - MTA C11 H15 N5 O3 S CSC[C@@H]1....
3 1JE1 - GMP C10 H13 N5 O5 c1nc2c(n1[....
4 1JDZ - FMB C10 H12 N4 O5 C1=Nc2c(n[....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1JDV - ADN C10 H13 N5 O4 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ADN; Similar ligands found: 305
No: Ligand ECFP6 Tc MDL keys Tc
1 RAB 1 1
2 ADN 1 1
3 XYA 1 1
4 5N5 0.811321 0.967742
5 5CD 0.796296 0.920635
6 A4D 0.796296 0.967742
7 MTA 0.758621 0.878788
8 EP4 0.754386 0.852941
9 M2T 0.741379 0.828571
10 DTA 0.741379 0.865672
11 AMP 0.709677 0.842857
12 A 0.709677 0.842857
13 3DH 0.704918 0.878788
14 ZAS 0.68254 0.84058
15 LMS 0.68254 0.7375
16 5AD 0.672727 0.854839
17 SRA 0.671875 0.797297
18 6RE 0.671875 0.830986
19 DSH 0.661538 0.842857
20 AOC 0.661538 0.907692
21 7D7 0.660714 0.875
22 ABM 0.651515 0.819444
23 A2D 0.651515 0.84507
24 J7C 0.651515 0.842857
25 A3N 0.651515 0.923077
26 ADP 0.647059 0.84507
27 S4M 0.641791 0.766234
28 GJV 0.641791 0.819444
29 3AM 0.640625 0.828571
30 AN2 0.637681 0.833333
31 BA3 0.632353 0.84507
32 A12 0.632353 0.810811
33 AP2 0.632353 0.810811
34 MAO 0.632353 0.75641
35 Y3J 0.627119 0.828125
36 5AS 0.623188 0.714286
37 AP5 0.623188 0.84507
38 B4P 0.623188 0.84507
39 ATP 0.619718 0.84507
40 HEJ 0.619718 0.84507
41 5X8 0.619718 0.865672
42 AT4 0.614286 0.810811
43 A7D 0.614286 0.909091
44 SON 0.614286 0.786667
45 5FA 0.611111 0.84507
46 AQP 0.611111 0.84507
47 APC 0.611111 0.810811
48 26A 0.606557 0.893939
49 2FA 0.606557 0.924242
50 ADX 0.605634 0.759494
51 AU1 0.605634 0.821918
52 CA0 0.605634 0.821918
53 MHZ 0.605634 0.75641
54 M33 0.605634 0.833333
55 AGS 0.60274 0.8
56 AD9 0.60274 0.821918
57 SAP 0.60274 0.8
58 2AM 0.6 0.842857
59 ACP 0.597222 0.821918
60 SFG 0.597222 0.850746
61 50T 0.597222 0.833333
62 MTP 0.590164 0.852941
63 APR 0.589041 0.84507
64 PRX 0.589041 0.797297
65 AR6 0.589041 0.84507
66 A3G 0.588235 0.938462
67 ACQ 0.586667 0.821918
68 T99 0.586667 0.810811
69 TAT 0.586667 0.810811
70 A3P 0.585714 0.816901
71 SA8 0.581081 0.794521
72 RBY 0.581081 0.810811
73 A5D 0.581081 0.865672
74 ADP PO3 0.581081 0.842857
75 ADV 0.581081 0.810811
76 6MD 0.580645 0.952381
77 1DA 0.580645 1
78 ADQ 0.575 0.847222
79 OVE 0.573529 0.808219
80 SAH 0.573333 0.84058
81 G5A 0.573333 0.714286
82 SAI 0.573333 0.828571
83 A22 0.56962 0.833333
84 ANP 0.565789 0.821918
85 GAP 0.565789 0.821918
86 SAM 0.565789 0.773333
87 NEC 0.565217 0.876923
88 3AD 0.564516 0.951613
89 6YZ 0.564103 0.821918
90 25A 0.5625 0.819444
91 7D5 0.560606 0.780822
92 5AL 0.558442 0.808219
93 AAT 0.558442 0.819444
94 EEM 0.558442 0.773333
95 ADP ALF 0.551282 0.776316
96 ATF 0.551282 0.810811
97 A5A 0.551282 0.719512
98 ALF ADP 0.551282 0.776316
99 CC5 0.55 0.935484
100 A3S 0.547945 0.953125
101 SSA 0.544304 0.73494
102 S7M 0.544304 0.773333
103 ADP VO4 0.544304 0.808219
104 VO4 ADP 0.544304 0.808219
105 SRP 0.544304 0.810811
106 SMM 0.544304 0.74359
107 QQX 0.544118 0.756757
108 S8M 0.54321 0.805556
109 ADP BMA 0.542169 0.847222
110 A2P 0.541667 0.802817
111 3L1 0.539683 0.907692
112 3D1 0.539683 0.907692
113 PAP 0.539474 0.830986
114 VMS 0.5375 0.702381
115 52H 0.5375 0.694118
116 54H 0.5375 0.702381
117 LSS 0.536585 0.678161
118 QQY 0.536232 0.767123
119 ACK 0.536232 0.811594
120 A3T 0.533333 0.968254
121 53H 0.530864 0.694118
122 5CA 0.530864 0.73494
123 TSB 0.530864 0.731707
124 8X1 0.530864 0.689655
125 MAP 0.530864 0.8
126 DAL AMP 0.530864 0.808219
127 OOB 0.52439 0.808219
128 9ZA 0.52439 0.766234
129 8QN 0.52439 0.808219
130 5SV 0.52439 0.75641
131 9ZD 0.52439 0.766234
132 GEK 0.52439 0.805556
133 OAD 0.52381 0.821918
134 9X8 0.52381 0.8
135 25L 0.523256 0.833333
136 PPS 0.518987 0.7375
137 DSZ 0.518072 0.714286
138 AMO 0.518072 0.810811
139 A1R 0.518072 0.813333
140 A3R 0.518072 0.813333
141 0UM 0.518072 0.808219
142 4AD 0.518072 0.8
143 PAJ 0.518072 0.792208
144 NSS 0.518072 0.714286
145 A A 0.517647 0.819444
146 6CR 0.515152 0.910448
147 SP1 0.514286 0.77027
148 RP1 0.514286 0.77027
149 2VA 0.513158 0.938462
150 DLL 0.511905 0.808219
151 AHX 0.511905 0.802632
152 00A 0.511905 0.766234
153 62X 0.511905 0.74359
154 NVA LMS 0.511905 0.670455
155 3OD 0.511628 0.821918
156 PTJ 0.511628 0.75641
157 ME8 0.511628 0.728395
158 7D3 0.506849 0.783784
159 V3L 0.506329 0.819444
160 A6D 0.505882 0.763158
161 LEU LMS 0.505882 0.670455
162 K15 0.505882 0.763158
163 3UK 0.505882 0.797297
164 GSU 0.5 0.694118
165 B5V 0.5 0.786667
166 P5A 0.5 0.681818
167 KAA 0.5 0.689655
168 NVA 2AD 0.5 0.884058
169 PR8 0.5 0.759494
170 CMP 0.5 0.826087
171 LAD 0.5 0.769231
172 ATR 0.5 0.816901
173 5F1 0.5 0.80597
174 2BA 0.5 0.814286
175 WAQ 0.5 0.766234
176 AD3 0.5 1
177 ATP A A A 0.494382 0.830986
178 9K8 0.494253 0.670455
179 JB6 0.494253 0.766234
180 1ZZ 0.494253 0.728395
181 FYA 0.494253 0.808219
182 SXZ 0.494253 0.773333
183 TXA 0.494253 0.810811
184 BIS 0.494253 0.789474
185 NB8 0.494253 0.779221
186 SO8 0.493671 0.924242
187 VRT 0.493671 0.897059
188 IVH 0.493333 0.835616
189 KB1 0.488636 0.783784
190 MYR AMP 0.488636 0.728395
191 2A5 0.487179 0.797297
192 NOC 0.484375 0.903226
193 4UV 0.483516 0.776316
194 9SN 0.483146 0.75641
195 A2R 0.481928 0.833333
196 7D4 0.480519 0.783784
197 FA5 0.477778 0.786667
198 YAP 0.477778 0.776316
199 B5Y 0.477778 0.776316
200 B5M 0.477778 0.776316
201 8PZ 0.477778 0.714286
202 D3Y 0.47619 0.924242
203 AR6 AR6 0.473118 0.819444
204 AFH 0.473118 0.792208
205 YSA 0.472527 0.694118
206 XAH 0.472527 0.75
207 EKK 0.469697 0.923077
208 TBN 0.46875 0.983607
209 3BH 0.46875 0.953125
210 AMP DBH 0.467391 0.821918
211 TYR AMP 0.467391 0.776316
212 101 0.465753 0.780822
213 LAQ 0.463158 0.728395
214 TO1 0.462687 0.952381
215 G3A 0.462366 0.779221
216 7C5 0.462366 0.819444
217 UPA 0.459184 0.813333
218 LPA AMP 0.458333 0.728395
219 G5P 0.457447 0.779221
220 7MD 0.457447 0.772152
221 ARG AMP 0.457447 0.740741
222 4UU 0.457447 0.776316
223 GA7 0.457447 0.835616
224 A A A 0.454545 0.808219
225 EKH 0.454545 0.923077
226 5ID 0.454545 0.923077
227 TAD 0.452632 0.769231
228 4YB 0.452632 0.678161
229 GTA 0.452632 0.75
230 KH3 0.452632 0.776316
231 DQV 0.452632 0.833333
232 3NZ 0.449438 0.884058
233 WSA 0.44898 0.702381
234 OMR 0.44898 0.740741
235 TYM 0.44898 0.786667
236 AHZ 0.447917 0.728395
237 FTU 0.447761 0.923077
238 139 0.445545 0.782051
239 YLP 0.443299 0.731707
240 48N 0.443299 0.779221
241 AFX 0.441176 0.768116
242 ARJ 0.441176 0.857143
243 AV2 0.440476 0.77027
244 DA 0.44 0.756757
245 D5M 0.44 0.756757
246 5J9 0.43956 0.773333
247 UP5 0.438776 0.8
248 NAI 0.438776 0.789474
249 NXX 0.438776 0.810811
250 NAX 0.438776 0.759494
251 6V0 0.438776 0.779221
252 4UW 0.438776 0.746835
253 TXD 0.438776 0.789474
254 DND 0.438776 0.810811
255 NA7 0.438202 0.810811
256 PO4 PO4 A A A A PO4 0.438202 0.802817
257 MZR 0.4375 0.859375
258 V1N 0.43617 0.819444
259 HO4 0.434783 0.952381
260 TXE 0.434343 0.789474
261 649 0.434343 0.662921
262 AF3 ADP 3PG 0.434343 0.746835
263 IMO 0.434211 0.777778
264 3AT 0.433735 0.819444
265 G A A A 0.432692 0.779221
266 8Q2 0.43 0.689655
267 F0P 0.43 0.794521
268 AP0 0.43 0.779221
269 7MC 0.43 0.753086
270 YLC 0.43 0.75
271 YLB 0.43 0.731707
272 4TC 0.43 0.779221
273 SGV 0.428571 0.967742
274 BS5 0.427184 0.674157
275 A4P 0.425743 0.73494
276 IOT 0.421569 0.722892
277 DAT 0.419753 0.76
278 COD 0.419048 0.72619
279 T5A 0.417476 0.731707
280 ADJ 0.417476 0.740741
281 YLA 0.417476 0.731707
282 AS 0.415584 0.717949
283 J1D 0.415094 0.625
284 0XU 0.414634 0.823529
285 CNA 0.413462 0.810811
286 AYB 0.413462 0.722892
287 103 0.413333 0.716216
288 A U 0.411765 0.8
289 80F 0.411215 0.731707
290 GMP 0.410959 0.882353
291 EO7 0.410256 0.702381
292 F2R 0.409524 0.753086
293 GGZ 0.409091 0.7125
294 U A 0.407407 0.766234
295 ITT 0.407407 0.791667
296 A G 0.40566 0.766234
297 BTX 0.40566 0.710843
298 4TA 0.40566 0.719512
299 NAD 0.40566 0.808219
300 AMP NAD 0.40566 0.808219
301 SFB 0.401961 0.709302
302 DZD 0.401869 0.769231
303 U A G G 0.401869 0.766234
304 BT5 0.401869 0.702381
305 DTP 0.4 0.76
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1JE1; Ligand: GMP; Similar sites found with APoc: 98
This union binding pocket(no: 1) in the query (biounit: 1je1.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1GPM AMP None
2 3EGI ADP None
3 6ACS CIT 1.69492
4 3WD6 GSH 2.11864
5 5W75 SUC 2.54237
6 1PN0 IPH 2.54237
7 1PN0 FAD 2.54237
8 3VC1 SAH 2.54237
9 3VC1 GST 2.54237
10 1CT9 GLN 2.54237
11 2C5S AMP 2.54237
12 6C5B SAH 2.54237
13 4YAG NAI 2.54237
14 2XVD AS6 2.54237
15 1VMK GUN 2.9661
16 1C3X 8IG 2.9661
17 1B8O IMH 2.9661
18 1Q0S SAH 2.9661
19 4DEC UDP 2.9661
20 4DEC 3PG 2.9661
21 2ZRU FMN 2.9661
22 2BVE PH5 3.36134
23 1G2O IMH 3.38983
24 4CE5 PDG 3.38983
25 3LGS SAH 3.81356
26 3LGS ADE 3.81356
27 5U5G 7VD 3.81356
28 1IYE PGU 3.81356
29 2IV2 MGD 3.81356
30 2P4S DIH 4.23729
31 2WSB NAD 4.23729
32 3EYA TDP 4.23729
33 1MFI FHC 4.38596
34 4QAR ADE 4.47761
35 1KDK DHT 4.51977
36 4GQB 0XU 4.66102
37 4X60 SFG 4.66102
38 4X60 3XV 4.66102
39 5I60 67W 4.66102
40 5IFK HPA 5.08475
41 5M67 3D1 5.08475
42 1RJW ETF 5.08475
43 5M67 NAD 5.08475
44 5M67 ADE 5.08475
45 5XNC MTA 5.50847
46 2NVA PL2 5.50847
47 1VKF CIT 5.85106
48 5ETJ IM5 5.9322
49 2A0W DIH 5.9322
50 2J5V RGP 5.9322
51 5FUB SAH 5.9322
52 5U3F 7TS 5.9322
53 4UUG PXG 5.9322
54 5IUW IAC 5.9322
55 3VSE SAH 5.9322
56 4FK7 P34 6.11354
57 1V59 NAD 6.77966
58 4B2Z P5S 6.91964
59 1TLG GAL 7.2
60 2BJK NAD 7.62712
61 2FKA BEF 7.75194
62 4GLJ RHB 8.05085
63 5ZQS XYP 8.05085
64 5YSI NCA 8.55263
65 5TBS ADE 8.8983
66 2ZJ1 NAD 8.8983
67 3HB5 NAP 8.8983
68 2ZJ1 ARJ 8.8983
69 2NXE SAM 8.8983
70 5LY1 PPI 8.8983
71 6A9F 9BF 9.41704
72 1BCJ NGA 9.74026
73 4BMX ADE 9.74576
74 3DJF BC3 9.74576
75 4PIO SAH 9.74576
76 4FFS BIG 10.1695
77 1Y8Q ATP 11.8644
78 3EUF BAU 12.2881
79 4PXL NAD 13.1356
80 4AGS GSH 13.1356
81 5LX6 78P 13.6126
82 4TXJ THM 16.9492
83 3BJE URA 18.6441
84 3BJE R1P 18.6441
85 4NE2 SH2 19.4915
86 6AYR BIG 30.0847
87 4WKC BIG 30.2041
88 4WKB TDI 30.5085
89 3P0F BAU 30.9322
90 3KVY R2B 31.7797
91 3KVY URA 31.7797
92 3BL6 FMC 33.913
93 1ZOS MTM 34.7826
94 1NW4 IMH 38.5593
95 1U1F 183 41.9492
96 4YJK URA 44.4915
97 3QPB URA 45.7627
98 3QPB R1P 45.7627
Pocket No.: 2; Query (leader) PDB : 1JE1; Ligand: GMP; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 1je1.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 2BOS GLA GAL GLC NBU None
3 2XZ9 PYR 1.27119
4 3VPD CIT 1.69492
5 3OQJ 3CX 2.11864
6 5IN3 G1P 2.11864
7 5OLK DTP 2.54237
8 5XWV 8H6 2.9661
9 3G3N TC8 2.9661
10 2WN6 NDP 4.23729
11 1QXA GLY GLY GLY 5.10638
12 5O9W AKG 5.9322
13 5WS9 OXL 5.9322
14 1G0N NDP 5.9322
15 4M3P HCS 6.35593
16 5YJS SAL 6.77966
17 1SZ0 M6P 7.20339
18 4FC7 NAP 7.62712
19 4FC7 COA 7.62712
20 1VB3 KPA 7.62712
21 3HQP OXL 8.8983
22 2NNJ 225 9.32203
23 2AE2 PTO 9.32203
24 2OYH GLY HIS ARG PRO 10.6061
25 3O0Q TTP 11.0169
26 3O0Q GDP 11.0169
27 3O0Q ADN 11.0169
28 5NG7 SER 11.4407
29 2A5F NAD 12.5714
30 6C1S EFV 13.5593
31 3VZS NAP 15.678
32 3VZS CAA 15.678
33 3A16 PXO 16.1017
34 3SAO DBH 26.25
Pocket No.: 3; Query (leader) PDB : 1JE1; Ligand: GMP; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 1je1.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1KC7 PPR 3.81356
2 6FA4 D1W 5.20231
3 2RDE C2E 5.50847
4 5KJW 53C 7.20339
5 2XG5 EC5 10.0917
6 2XG5 EC2 10.0917
7 5Y4R C2E 11.0345
8 3CBC DBS 11.4407
Pocket No.: 4; Query (leader) PDB : 1JE1; Ligand: GMP; Similar sites found with APoc: 10
This union binding pocket(no: 4) in the query (biounit: 1je1.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 4RP9 ASC 2.11864
2 3RHJ NAP 3.38983
3 5DBX ANP 3.38983
4 3WYJ H78 4.23729
5 1I2L DCS 5.08475
6 6B5G NAD 5.50847
7 1SL6 GAL NDG FUC 5.97826
8 2G50 PYR 10.1695
9 1GG6 APL 12.3711
10 5DYO FLU 12.7358
Pocket No.: 5; Query (leader) PDB : 1JE1; Ligand: GMP; Similar sites found with APoc: 11
This union binding pocket(no: 5) in the query (biounit: 1je1.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2BOS GLA GAL GLC None
2 2C3W GLC GLC GLC GLC None
3 3T3Z 9PL 2.11864
4 1JT1 MCO 2.11864
5 2AGC DAO 5.55556
6 1Q9I TEO 5.9322
7 1Q9I FAD 5.9322
8 4BG4 ARG 6.77966
9 4A59 AMP 7.20339
10 1X9I G6Q 7.62712
11 4K55 H6P 11.2903
Pocket No.: 6; Query (leader) PDB : 1JE1; Ligand: GMP; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 1je1.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4PIO AVI 9.74576
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