Receptor
PDB id Resolution Class Description Source Keywords
4GLJ 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF METHYLTHIOADENOSINE PHOSPHORYLASE IN CO RHODAMINE B UNCULTURED BACTERIUM METHYLTHIOADENOSINE PHOSPHORYLASE METHYLTHIOADENOSINE RHODMETHAGENOMIC LIBRARY ANTARCTIC SOIL TRANSFERASE
Ref.: A STUDY ON THE INTERACTION OF RHODAMINE B WITH METHYLTHIOADENOSINE PHOSPHORYLASE PROTEIN SOURCED F ANTARCTIC SOIL METAGENOMIC LIBRARY. PLOS ONE V. 8 55697 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RHB A:302;
A:301;
Valid;
Valid;
none;
none;
submit data
443.557 C28 H31 N2 O3 CCN(C...
CL A:305;
A:304;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
PO4 A:303;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GLJ 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF METHYLTHIOADENOSINE PHOSPHORYLASE IN CO RHODAMINE B UNCULTURED BACTERIUM METHYLTHIOADENOSINE PHOSPHORYLASE METHYLTHIOADENOSINE RHODMETHAGENOMIC LIBRARY ANTARCTIC SOIL TRANSFERASE
Ref.: A STUDY ON THE INTERACTION OF RHODAMINE B WITH METHYLTHIOADENOSINE PHOSPHORYLASE PROTEIN SOURCED F ANTARCTIC SOIL METAGENOMIC LIBRARY. PLOS ONE V. 8 55697 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4GLJ - RHB C28 H31 N2 O3 CCN(CC)c1c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4GLJ - RHB C28 H31 N2 O3 CCN(CC)c1c....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5FAK - ADE C5 H5 N5 c1[nH]c2c(....
2 5F7O - ADE C5 H5 N5 c1[nH]c2c(....
3 5F77 - ADE C5 H5 N5 c1[nH]c2c(....
4 5F7X - TBN C11 H14 N4 O4 c1cn(c2c1c....
5 5F76 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
6 5F7J - ADE C5 H5 N5 c1[nH]c2c(....
7 4GLJ - RHB C28 H31 N2 O3 CCN(CC)c1c....
8 2A8Y - MTA C11 H15 N5 O3 S CSC[C@@H]1....
9 1CB0 - ADE C5 H5 N5 c1[nH]c2c(....
10 1SD2 - MTH C12 H16 N4 O3 S CSC[C@@H]1....
11 1CG6 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
12 1K27 Ki = 1 nM MTM C12 H19 N5 O2 S CSC[C@@H]1....
13 1SD1 - FMC C10 H13 N5 O4 c1nc2c(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RHB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 RHB 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GLJ; Ligand: RHB; Similar sites found: 310
This union binding pocket(no: 1) in the query (biounit: 4glj.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H8G CHT 0.004699 0.48467 None
2 1BTN I3P 0.005134 0.48047 None
3 3NGU ADP 0.0003286 0.45996 None
4 3QDT A2G GAL 0.005904 0.45326 None
5 3QDY A2G GAL 0.00623 0.45208 None
6 1UO5 PIH 0.02955 0.43856 None
7 4F4S EFO 0.003648 0.43821 None
8 3QDY CBS 0.01808 0.42263 None
9 3QP4 HL0 0.002321 0.42244 None
10 1UO4 PIH 0.04513 0.42049 None
11 3KPE TM3 0.01801 0.41726 None
12 1ZJ6 G3D 0.007138 0.41168 None
13 3E81 SLB 0.0191 0.41108 None
14 3K3G MMU 0.002148 0.45126 0.673401
15 2BZ1 TAU 0.01873 0.45006 1.02041
16 1ULE GLA GAL NAG 0.001814 0.47916 1.33333
17 1O9U ADZ 0.0035 0.4728 1.3468
18 1R6W 164 0.000588 0.44514 1.3468
19 2Q8M AMP 0.001981 0.4341 1.3468
20 2OWZ CIT 0.0003042 0.43336 1.3468
21 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 0.002993 0.41045 1.3468
22 2Q8M FBP 0.005235 0.40898 1.3468
23 4F8L GAL 0.007049 0.47454 1.37931
24 2OFD NGA 0.003156 0.45291 1.40845
25 2OFE NAG 0.005212 0.44266 1.40845
26 1JA9 NDP 0.0009206 0.42062 1.45985
27 2VQ5 HBA 0.04229 0.40443 1.49254
28 2NLI FMN 0.0001219 0.4399 1.6835
29 1H2M OGA 0.01373 0.42283 1.6835
30 4B7E OGA 0.01115 0.42177 1.6835
31 2NLI LAC 0.000622 0.41999 1.6835
32 4N02 FNR 0.000426 0.41988 1.6835
33 3QV9 QV7 0.01544 0.4153 1.6835
34 3P3N AKG 0.02757 0.40849 1.6835
35 1Q3Q ANP 0.0014 0.40765 1.6835
36 4CMF PXG 0.0009588 0.40755 1.6835
37 4IU0 ABH 0.002476 0.40282 1.6835
38 4C6F NCD 0.01511 0.40241 1.6835
39 4C6F DOR 0.01511 0.40241 1.6835
40 2AQJ FAD 0.03802 0.4021 1.6835
41 2AQJ TRP 0.03692 0.4021 1.6835
42 2BLE 5GP 0.002586 0.40104 1.6835
43 1ODJ GMP 0.00004226 0.46167 1.70213
44 2EB5 OXL 0.01123 0.42696 1.87266
45 3D3H M4O 0.0054 0.40847 2
46 1LYX PGA 0.005274 0.41281 2.01613
47 1Z42 HBA 0.02396 0.44846 2.0202
48 4A8H PUW 0.00007167 0.42472 2.0202
49 1Z42 FMN 0.003466 0.42432 2.0202
50 1A5Z OXM 0.03179 0.41609 2.0202
51 1Z44 FMN 0.006388 0.40955 2.0202
52 1Z41 FMN 0.00634 0.40581 2.0202
53 1ZFJ IMP 0.006582 0.40538 2.0202
54 1FA2 DOM 0.0001459 0.40424 2.0202
55 3I0O ADP 0.01404 0.40374 2.0202
56 3NKT 1HN 0.0009289 0.4036 2.0202
57 1E5F PLP 0.008202 0.40154 2.0202
58 4LTN NAI 0.001004 0.40512 2.03046
59 1MQ0 BRD 0.007471 0.40688 2.14286
60 1O68 KIV 0.00199 0.4498 2.18182
61 2ZO9 MLI 0.0000796 0.49345 2.18978
62 1JOT GAL A2G 0.004314 0.42574 2.25564
63 3ZUY TCH 0.003473 0.42893 2.3569
64 1SQ5 ADP 0.003108 0.42623 2.3569
65 2CE7 ADP 0.003162 0.42151 2.3569
66 3K37 BCZ 0.002003 0.41379 2.3569
67 4QCK ASD 0.0006147 0.41239 2.3569
68 3DG6 MUC 0.009482 0.40281 2.3569
69 4IXW IXW 0.009645 0.41491 2.3622
70 1I9G SAM 0.0006676 0.40839 2.5
71 3S9K CIT 0.012 0.47843 2.54237
72 1Y9Q MED 0.03095 0.40609 2.60417
73 3LGS SAH 0.0004183 0.44407 2.62172
74 3LGS ADE 0.000006296 0.44275 2.62172
75 3OIG NAD 0.000328 0.4285 2.63158
76 1JH7 UVC 0.03139 0.40116 2.6455
77 4B9E FAH 0.003469 0.45764 2.6936
78 4W6Z ETF 0.008217 0.45329 2.6936
79 2IZ1 ATR 0.008762 0.43204 2.6936
80 2P69 PLP 0.006747 0.43171 2.6936
81 2VAR KDF 0.00315 0.426 2.6936
82 1JQN DCO 0.00003997 0.42239 2.6936
83 2GN2 C5P 0.002082 0.42009 2.6936
84 2VAR KDG 0.004738 0.41886 2.6936
85 3V1V GST 0.002283 0.4186 2.6936
86 4Q3S X7A 0.0002686 0.41832 2.6936
87 2WL9 MBD 0.0005743 0.41677 2.6936
88 2VAR AMP 0.009008 0.41176 2.6936
89 1JQ5 NAD 0.009188 0.41008 2.6936
90 1YHM AHD 0.02235 0.40794 2.6936
91 3EUF BAU 0.00211 0.40469 2.6936
92 2JFV FLC 0.00492 0.44384 2.74914
93 3V91 UPG 0.0007943 0.41939 2.74914
94 3K3K A8S 0.002071 0.41247 2.8436
95 2BNF UTP 0.000009036 0.42087 2.90456
96 1F5F DHT 0.003841 0.41023 2.92683
97 1JN2 SFP 0.01311 0.4762 2.95359
98 4B16 NAG 0.006743 0.46617 3.00752
99 4RJK PYR 0.001589 0.51172 3.0303
100 3VCA PRO 0.0002869 0.49032 3.0303
101 2BO4 FLC 0.0007828 0.48909 3.0303
102 1JSH SIA GAL 0.00008025 0.45276 3.0303
103 1LL2 UPG 0.0004047 0.43323 3.0303
104 2YIV YIV 0.01658 0.43051 3.0303
105 4IHQ ADP 0.004409 0.42945 3.0303
106 2GWD GLU 0.01036 0.41358 3.0303
107 3JQ3 ADP 0.01021 0.40949 3.0303
108 1WDA BAG 0.01365 0.40844 3.0303
109 2IMP NAI 0.004086 0.40505 3.0303
110 3HF3 FMN 0.002709 0.40151 3.0303
111 1ZOS MTM 0.0001079 0.45357 3.04348
112 4IEN GDP 0.0002151 0.42123 3.06748
113 2Q1A 2KT 0.0002044 0.43915 3.07167
114 1JCM 137 0.0002416 0.41463 3.0888
115 1O7N IND 0.0007872 0.41952 3.09278
116 1B5E DCM 0.003873 0.43185 3.25203
117 2B7N NTM 0.008695 0.42669 3.2967
118 4M51 BEZ 0.00484 0.45762 3.367
119 1V6A TRE 0.001947 0.45624 3.367
120 3CQ5 PMP 0.002012 0.44399 3.367
121 1T0S BML 0.009638 0.44248 3.367
122 9LDT OXM 0.02652 0.43337 3.367
123 2WET FAD 0.006014 0.4277 3.367
124 1LDM NAD 0.000678 0.42191 3.367
125 1TV5 N8E 0.004455 0.4042 3.367
126 3RK0 AMP 0.01095 0.40418 3.37553
127 4Q3F TLA 0.001041 0.47553 3.4188
128 2FR6 URI 0.003302 0.40891 3.42466
129 2FR6 CTN 0.004584 0.40375 3.42466
130 2WGC SIA GAL BGC 0.007094 0.47438 3.50877
131 1CBF SAH 0.005702 0.40756 3.50877
132 1WKL ADP 0.0005246 0.43777 3.64964
133 1WKL ATP 0.001515 0.42114 3.64964
134 2Y7P SAL 0.004454 0.4344 3.66972
135 4DYO SD4 0.003807 0.43217 3.7037
136 2PP3 LGT 0.0002675 0.41837 3.7037
137 1V5F FAD 0.01365 0.40804 3.7037
138 1V5F TPP 0.01365 0.40804 3.7037
139 4K30 NLG 0.01878 0.4068 3.75
140 3NOJ PYR 0.0000121 0.5517 3.78151
141 1NXJ TLA 0.00004154 0.48596 3.82514
142 1NXJ GLV 0.009538 0.41512 3.82514
143 1XX4 BAM 0.02471 0.40369 3.83142
144 2NZ2 ASP 0.0004394 0.47863 4.0404
145 3MAG 3MA 0.02207 0.43778 4.0404
146 4TSK NDP 0.0006797 0.4172 4.0404
147 4KCF AKM 0.001099 0.40578 4.0404
148 3MAG SAH 0.004661 0.40004 4.0404
149 1YRX FMN 0.007955 0.40205 4.13223
150 1ZS6 ADP 0.006796 0.42142 4.14201
151 3CH5 GDP 0.001021 0.44567 4.16667
152 4PTZ FMN 0.003828 0.40659 4.18848
153 1FNZ A2G 0.0003849 0.42993 4.21941
154 1G8S MET 0.00673 0.43744 4.34783
155 2Q8H TF4 0.001314 0.49515 4.3771
156 4KCT PYR 0.0007562 0.4621 4.3771
157 4QDC ASD 0.0002043 0.42191 4.3771
158 2F2U M77 0.006536 0.41755 4.3771
159 1KTC NGA 0.01555 0.41042 4.3771
160 4MWV BCZ 0.0003996 0.40589 4.3771
161 1C1L GAL BGC 0.001351 0.47757 4.37956
162 1SS4 CIT 0.01039 0.48755 4.57516
163 1SS4 GSH 0.009118 0.47237 4.57516
164 1UCN ADP 0.006491 0.40927 4.60526
165 4OYA 1VE 0.0001566 0.46012 4.7138
166 3L24 GOA 0.006682 0.45802 4.7138
167 1I0Z OXM 0.006803 0.45761 4.7138
168 4O8A 2OP 0.008932 0.45138 4.7138
169 1RZM E4P 0.008925 0.43763 4.7138
170 1ZED PNP 0.01685 0.42414 4.7138
171 3MD0 GDP 0.008927 0.41635 4.7138
172 4E28 0MZ 0.02545 0.40535 4.7138
173 1ML4 PAL 0.001979 0.40116 4.7138
174 3W54 RNB 0.01092 0.40041 4.7138
175 2JBH 5GP 0.01589 0.40561 4.88889
176 1Y2W NAG 0.02246 0.41272 4.92958
177 3LTW HLZ 0.001462 0.46861 5
178 4JP3 CIT 0.002036 0.43362 5.02092
179 1Q11 TYE 0.001877 0.45091 5.05051
180 4NAO AKG 0.01685 0.42414 5.05051
181 3VOZ 04A 0.002501 0.41714 5.05051
182 1GSA ADP 0.0005707 0.41236 5.05051
183 1XMV ADP 0.0007264 0.41204 5.05051
184 3U1T MLI 0.03642 0.40765 5.05051
185 2QJN KDG 0.008644 0.40439 5.05051
186 1JGS SAL 0.01408 0.45722 5.07246
187 2F59 INI 0.002935 0.41075 5.09554
188 3I51 45C 0.008461 0.4087 5.18518
189 3L6R MLI 0.01649 0.42459 5.20231
190 1XX6 ADP 0.01673 0.40057 5.2356
191 1MVN PCO 0.0007798 0.41498 5.26316
192 3QPB URA 0.00003932 0.40799 5.31915
193 1OGD RIP 0.01914 0.40643 5.34351
194 1GU3 BGC BGC BGC BGC BGC 0.005034 0.43205 5.36913
195 1T10 F6P 0.01113 0.4218 5.38721
196 2QV7 ADP 0.003271 0.41677 5.38721
197 3SHR CMP 0.01578 0.40163 5.38721
198 1Y1A GSH 0.001301 0.52607 5.46448
199 3F81 STT 0.00172 0.48901 5.46448
200 2Q37 3AL 0.0123 0.41982 5.52486
201 1QDS PGA 0.01397 0.40383 5.57769
202 4JWX 1N4 0.002844 0.44297 5.71429
203 1A59 COA 0.001138 0.42563 5.72391
204 1A59 CIT 0.01945 0.42107 5.72391
205 4OE4 NAD 0.0000902 0.41347 5.72391
206 1EXB NDP 0.001895 0.41208 5.72391
207 4OB6 S2T 0.007059 0.40403 5.72391
208 2BGM NAJ 0.000171 0.43543 5.7554
209 1Y75 NAG 0.002467 0.44021 5.9322
210 1KUJ MMA 0.009777 0.40569 6.01504
211 1T26 GBD 0.0002107 0.45363 6.06061
212 1T26 NAI 0.0002107 0.45363 6.06061
213 2XDQ MGX 0.02203 0.43065 6.06061
214 3ZPG 5GP 0.02499 0.42774 6.06061
215 2NVK NAP 0.01395 0.41252 6.06061
216 3KVY URA 0.0001342 0.40614 6.06061
217 1OTH PAO 0.0003297 0.40151 6.06061
218 1KYQ NAD 0.0009633 0.42824 6.20438
219 4AF5 CIT 0.02866 0.40768 6.31579
220 1V1A ADP 0.00003444 0.4237 6.39731
221 1F8F NAD 0.0004907 0.4198 6.39731
222 1LTH NAD 0.0004676 0.41867 6.39731
223 2J5S KTA 0.0006924 0.43342 6.46388
224 4COQ SAN 0.007303 0.43577 6.47773
225 3BL6 FMC 0.0002291 0.45493 6.52174
226 1W7J ADP BEF 0.007142 0.40022 6.62252
227 3KJQ B94 0.0001087 0.48477 6.70732
228 2YYJ FAD 0.002142 0.41519 6.73401
229 2YYJ 4HP 0.002142 0.41519 6.73401
230 3VGL BGC 0.0004573 0.40654 6.73401
231 1FS5 TLA 0.00007897 0.40444 6.76692
232 1S8F GDP 0.001419 0.43512 6.77966
233 3W8S GSH 0.02101 0.40918 6.79612
234 1T0I FMN 0.004532 0.40393 6.80628
235 1SC3 MLI 0.0006682 0.50105 6.81818
236 2Y6P CTP 0.003565 0.42846 6.83761
237 1A8S PPI 0.0003542 0.46702 6.95971
238 1WRA PC 0.03602 0.40789 7.07071
239 4BMX ADE 0.0002074 0.45683 7.17131
240 2Z9V PXM 0.0007239 0.4691 7.40741
241 2QLX RM4 0.01534 0.42614 7.40741
242 1V8K ANP 0.0001978 0.41067 7.40741
243 2O2C G6Q 0.007078 0.40398 7.40741
244 1UW1 ADP 0.01371 0.41766 7.5
245 4FFS BIG 0.00002616 0.46427 7.53138
246 1GPJ CIT 0.003749 0.44939 7.74411
247 1PEA ACM 0.01261 0.43656 7.74411
248 4IVG ANP 0.0007885 0.41008 7.74411
249 4JCA CIT 0.01944 0.44083 7.78443
250 5RHN 8BR 0.00663 0.40507 7.82609
251 1JE1 GMP 0.001307 0.44889 8.05085
252 3SCH TB6 0.004943 0.44374 8.08081
253 4AF0 MOA 0.000461 0.41982 8.08081
254 1QS8 IVA VAL VAL STA ALA STA 0.004766 0.40314 8.08081
255 3BK2 U5P 0.01228 0.40216 8.08081
256 1EYQ NAR 0.01979 0.40152 8.10811
257 3HZS M0E 0.0007917 0.40208 8.13397
258 3EJ0 11X 0.00066 0.47416 8.16327
259 2ZWS PLM 0.0003696 0.54805 8.41751
260 4MOB ADP 0.0001214 0.46847 8.41751
261 3I8T LBT 0.002631 0.44446 8.53659
262 2XG5 EC5 0.005008 0.44277 8.7156
263 4LHM AZZ 0.01234 0.41975 8.75421
264 4HZO COA 0.00961 0.41967 8.75421
265 1YBH FAD 0.00184 0.41954 8.75421
266 3O2K QRP 0.008073 0.41374 8.75421
267 2V5E SCR 0.006766 0.46609 9
268 1X92 M7P 0.007845 0.41003 9.04523
269 2OHV NHL 0.01382 0.40822 9.09091
270 1ECM TSA 0.01896 0.40232 9.17431
271 2X61 CH 0.0001468 0.4207 9.30233
272 1X1T NAD 0.002772 0.40686 9.61539
273 1GJW GLC 0.007267 0.44199 9.76431
274 1GJW MAL 0.01119 0.40785 9.76431
275 1HV9 UD1 0.0001941 0.4078 9.76431
276 1Z34 2FD 0.0004051 0.47551 9.78723
277 4U9W SER GLY ARG GLY LYS NH2 0.03488 0.40129 10.1449
278 1C3X 8IG 0.000003619 0.42454 10.1504
279 4DA6 GA2 0.00004795 0.46086 10.2767
280 4WVH ASP HIS ASP ALA HIS ALA 0.009163 0.41587 10.4377
281 4FUA PGH 0.0005525 0.41049 10.6977
282 3TKA CTN 0.00007212 0.60447 10.7744
283 1AUA BOG 0.0197 0.40587 10.8108
284 1O0S NAI 0.001085 0.41132 11.1111
285 2HMT NAI 0.0009474 0.40586 11.1111
286 2AC7 ADN 0.001138 0.44291 11.4894
287 2BOI MFU 0.00211 0.44867 11.5044
288 3MB5 SAM 0.0001719 0.42976 11.7647
289 5MX4 HPA 0.04818 0.42736 12.0172
290 1WNG SAH 0.0007897 0.42721 12.0755
291 3BJE URA 0.0000273 0.41325 12.1212
292 1NU4 MLA 0.003727 0.43256 12.3711
293 3U40 ADN 0.0005852 0.42049 12.8099
294 1QO0 BMD 0.007586 0.43499 13.2653
295 2HVK TBA 0.005343 0.44215 13.7097
296 1NVU GTP 0.00006827 0.44567 15.0602
297 4M5P MLA 0.007703 0.463 16.1616
298 4M5P 23W 0.04166 0.41005 16.1616
299 4G28 0W8 0.008157 0.41803 16.6667
300 3SQG COM 0.01149 0.45343 17.1717
301 3SQG TP7 0.008126 0.40169 17.1717
302 2RCN GDP 0.008417 0.41299 20.202
303 1VMK GUN 0.000000003773 0.52249 23.8267
304 2FOI JPA 0.003845 0.4271 25
305 2A0W DIH 0.0000000003212 0.56962 31.4879
306 5IFK HPA 0.01976 0.45339 33.67
307 3DJF BC3 0.00001635 0.51713 33.7979
308 2P4S DIH 0.000003126 0.49375 36.0269
309 1G2O IMH 0.00001071 0.53617 36.5672
310 1B8O IMH 0.000001416 0.56755 39.0845
Pocket No.: 2; Query (leader) PDB : 4GLJ; Ligand: RHB; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4glj.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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