Receptor
PDB id Resolution Class Description Source Keywords
1K27 1.95 Å EC: 2.4.2.28 CRYSTAL STRUCTURE OF 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHO COMPLEX WITH A TRANSITION STATE ANALOGUE HOMO SAPIENS MTAP METHYLTHIOADENOSINE PHOSPHORYLASE TRANSITION STATE ANPHOSPHATE TRANSFERASE
Ref.: PICOMOLAR TRANSITION STATE ANALOGUE INHIBITORS OF H 5'-METHYLTHIOADENOSINE PHOSPHORYLASE AND X-RAY STRU WITH MT-IMMUCILLIN-A BIOCHEMISTRY V. 43 9 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MTM A:401;
Valid;
none;
Ki = 1 nM
297.377 C12 H19 N5 O2 S CSC[C...
PO4 A:301;
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
1K27 1.95 Å EC: 2.4.2.28 CRYSTAL STRUCTURE OF 5'-DEOXY-5'-METHYLTHIOADENOSINE PHOSPHO COMPLEX WITH A TRANSITION STATE ANALOGUE HOMO SAPIENS MTAP METHYLTHIOADENOSINE PHOSPHORYLASE TRANSITION STATE ANPHOSPHATE TRANSFERASE
Ref.: PICOMOLAR TRANSITION STATE ANALOGUE INHIBITORS OF H 5'-METHYLTHIOADENOSINE PHOSPHORYLASE AND X-RAY STRU WITH MT-IMMUCILLIN-A BIOCHEMISTRY V. 43 9 2004
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1CB0 - ADE C5 H5 N5 c1[nH]c2c(....
2 1SD2 - MTH C12 H16 N4 O3 S CSC[C@@H]1....
3 1CG6 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 1K27 Ki = 1 nM MTM C12 H19 N5 O2 S CSC[C@@H]1....
5 1SD1 - FMC C10 H13 N5 O4 c1nc2c(c(n....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1CB0 - ADE C5 H5 N5 c1[nH]c2c(....
2 1SD2 - MTH C12 H16 N4 O3 S CSC[C@@H]1....
3 1CG6 - MTA C11 H15 N5 O3 S CSC[C@@H]1....
4 1K27 Ki = 1 nM MTM C12 H19 N5 O2 S CSC[C@@H]1....
5 1SD1 - FMC C10 H13 N5 O4 c1nc2c(c(n....
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: MTM; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MTM 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1K27; Ligand: MTM; Similar sites found: 262
This union binding pocket(no: 1) in the query (biounit: 1k27.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO5 PIH 0.005079 0.48273 None
2 3KPE TM3 0.001027 0.47581 None
3 3S9K CIT 0.007245 0.47562 None
4 1TLG GAL 0.003136 0.46693 None
5 2QLX RM4 0.004463 0.45231 None
6 3ZZS TRP 0.00008772 0.42168 None
7 1PTR PRB 0.01011 0.41912 None
8 2PR5 FMN 0.002926 0.41081 None
9 3Q3C NAD 0.0001641 0.4323 0.706714
10 2P2V CSF 0.0002288 0.42606 1.06007
11 1BDB NAD 0.0004555 0.4316 1.08303
12 3FPZ AHZ 0.0003139 0.44075 1.41343
13 1PEA ACM 0.01956 0.42686 1.41343
14 2OWZ F6P 0.0004443 0.407 1.41343
15 4IZC 1GZ 0.0008634 0.40845 1.45455
16 1I2L DCS 0.0007555 0.42789 1.48699
17 1VQ2 DDN 0.0001978 0.43688 1.5544
18 1ZFJ IMP 0.0004397 0.4442 1.76678
19 4HZX G39 0.00006493 0.43078 1.76678
20 4MWV BCZ 0.00007431 0.42647 1.76678
21 3LGS ADE 0.0000001428 0.67909 1.87266
22 3LGS SAH 0.000008013 0.5291 1.87266
23 3OIG IMJ 0.00003717 0.42903 1.8797
24 3OIG NAD 0.0005008 0.42287 1.8797
25 3A2Y TS5 0.002742 0.41566 2.03046
26 1GSA ADP 0.000005044 0.47298 2.12014
27 4Q3S X7A 0.00002499 0.44946 2.12014
28 3P3N AKG 0.004574 0.44533 2.12014
29 2P8B NSK 0.002875 0.42096 2.12014
30 1Q3Q ANP 0.000589 0.41909 2.12014
31 2Z9V PXM 0.01063 0.41774 2.12014
32 2WA4 069 0.0071 0.41178 2.12014
33 1Q11 TYE 0.01532 0.41071 2.12014
34 2QS8 MET 0.00009664 0.40996 2.12014
35 4Q3R XA2 0.00007989 0.40185 2.12014
36 4Q0P 0MK 0.004393 0.41024 2.30769
37 4RJK PYR 0.006008 0.45287 2.4735
38 1O9U ADZ 0.00861 0.45222 2.4735
39 3ZPG 5GP 0.0112 0.44619 2.4735
40 4GQB 0XU 0.0001017 0.43853 2.4735
41 1V6A TRE 0.005364 0.43624 2.4735
42 3UXL CFI 0.00009744 0.42824 2.4735
43 3FSJ D7K 0.0006303 0.42578 2.4735
44 4QDC ASD 0.00002547 0.42075 2.4735
45 4LCQ URQ 0.0000965 0.40921 2.4735
46 1I2B UPG 0.00946 0.40821 2.4735
47 1I2B USQ 0.00946 0.40821 2.4735
48 1I2B NAD 0.00946 0.40821 2.4735
49 2GJN NIS 0.000937 0.40041 2.4735
50 1ZOS MTM 0.000001295 0.52992 2.6087
51 4IXW IXW 0.002277 0.4417 2.75591
52 3BY8 MLT 0.006116 0.44564 2.8169
53 3I0O SMI 0.004933 0.43789 2.82686
54 2RHW C0E 0.0002203 0.43544 2.82686
55 4OYA 1VE 0.001627 0.42643 2.82686
56 2O2C G6Q 0.004063 0.41318 2.82686
57 4QDF 30Q 0.00005052 0.41239 2.82686
58 1SAY PYR 0.009676 0.40677 2.82686
59 3I0O ADP 0.01555 0.4019 2.82686
60 3OCZ SRA 0.003396 0.41221 3.05344
61 1Y9Q MED 0.001758 0.46484 3.125
62 1YOA FMN 0.0007765 0.52956 3.14465
63 3SHR CMP 0.0006956 0.45784 3.18021
64 3CF6 SP1 0.006023 0.40666 3.18021
65 2NCD ADP 0.02446 0.40615 3.18021
66 3VGL BGC 0.0001817 0.40083 3.18021
67 1FW1 GSH 0.008284 0.40512 3.24074
68 1HDR NAD 0.0009978 0.40612 3.27869
69 1JA9 NDP 0.0003074 0.43555 3.28467
70 1JA9 PYQ 0.00003701 0.42066 3.28467
71 3NGU ADP 0.0003098 0.46096 3.31126
72 3RO7 TDR 0.00005605 0.47314 3.39623
73 1WVC CTP 0.000527 0.43599 3.4749
74 1RP0 AHZ 0.00008109 0.45369 3.53357
75 2YP9 SIA CMO 0.0007376 0.43906 3.53357
76 4IVG ANP 0.0002336 0.4258 3.53357
77 3L8W XAN 0.0003778 0.42496 3.53357
78 1F1V DHY 0.006488 0.42228 3.53357
79 1YBH FAD 0.00183 0.41962 3.53357
80 4QN6 LNV 0.0003685 0.40688 3.53357
81 4ISS TAR 0.02016 0.40613 3.53357
82 2Q9U FMN 0.005158 0.4019 3.53357
83 4W6Z 8ID 0.0005419 0.40092 3.53357
84 2BGM NAJ 0.0008093 0.41489 3.59712
85 2ZO9 MLI 0.0002839 0.47093 3.64964
86 1A8S PPI 0.0000292 0.5112 3.663
87 2Y7P SAL 0.001733 0.45243 3.66972
88 3BRN SRO 0.02502 0.40283 3.82166
89 2Q37 3AL 0.004142 0.44135 3.8674
90 2X61 NGA GAL SIA 0.0001182 0.4403 3.87597
91 2X61 CH 0.0002481 0.41421 3.87597
92 3MAG 3MA 0.0004105 0.53282 3.88693
93 4OE4 NAD 0.0000401 0.42342 3.88693
94 2BH9 NAP 0.002793 0.41938 3.88693
95 1QW9 KHP 0.00003053 0.4146 3.88693
96 2WLT ASP 0.0002878 0.41241 3.88693
97 2BTO GTP 0.0004695 0.40513 3.88693
98 1Y42 TYR 0.02121 0.40445 3.88693
99 1JQN DCO 0.01448 0.40195 3.88693
100 4KQL 1SG 0.003038 0.40033 3.88693
101 1I9G SAM 0.001204 0.40089 3.92857
102 4A8H PUW 0.00001079 0.43832 3.94366
103 4F4S EFO 0.0019 0.45068 3.94737
104 4A8T PAO 0.0001331 0.44218 4.12979
105 1FS5 TLA 0.00007914 0.40611 4.13534
106 4PTZ FMN 0.001515 0.42521 4.18848
107 1I0Z OXM 0.006389 0.45905 4.24028
108 1UF5 CDT 0.002065 0.43828 4.24028
109 4G1V FAD 0.005628 0.40716 4.24028
110 1D3V ABH 0.00006514 0.40596 4.24028
111 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.001067 0.40572 4.24028
112 2AEB ABH 0.0003523 0.40283 4.24028
113 3B6R ADP 0.009996 0.40208 4.24028
114 4KCF FMN 0.0006441 0.40005 4.24028
115 1MZV AMP 0.0124 0.40598 4.25532
116 4EKV BTN 0.0003229 0.40318 4.40252
117 3QVL 5HY 0.0001425 0.43317 4.4898
118 2Q8H TF4 0.003785 0.47101 4.59364
119 1NVV GNP 0.00003877 0.45309 4.59364
120 3BJE URA 0.000001517 0.44472 4.59364
121 1NVU GTP 0.00033 0.42501 4.59364
122 1N6B DMZ 0.000364 0.40703 4.59364
123 1B63 ANP 0.002222 0.4044 4.59364
124 2V73 SIA 0.02119 0.40291 4.71204
125 1ME8 RVP 0.00007276 0.46107 4.947
126 1ONX ASP 0.0000666 0.43855 4.947
127 3V91 UPG 0.0001324 0.43109 4.947
128 1SQ5 PAU 0.005879 0.42908 4.947
129 1T26 GBD 0.001463 0.42595 4.947
130 1T26 NAI 0.001463 0.42595 4.947
131 4DYO SD4 0.009192 0.41581 4.947
132 1SQ5 ADP 0.006682 0.41284 4.947
133 4E28 9MZ 0.02386 0.41147 4.947
134 2ET1 GLV 0.0002169 0.41463 4.97512
135 4K30 NLG 0.01548 0.41052 5
136 3KMT SAH 0.001001 0.44104 5.04202
137 3MB5 SAM 0.0007601 0.41055 5.09804
138 1Z34 2FD 0.00002294 0.53445 5.10638
139 4IAE 1DX 0.001295 0.40322 5.29101
140 2RDT 2RD 0.00005511 0.45735 5.30035
141 1GR0 NAD 0.0001347 0.44972 5.30035
142 4CCO OGA 0.002117 0.44861 5.30035
143 2C9O ADP 0.0000346 0.42829 5.30035
144 3K37 BCZ 0.001138 0.42161 5.30035
145 2RDT FMN 0.0008496 0.4126 5.30035
146 2YYJ FAD 0.005381 0.4023 5.30035
147 2YYJ 4HP 0.005381 0.4023 5.30035
148 3C2O NTM 0.008378 0.40006 5.30035
149 4L2I NAD 0.02512 0.40149 5.32319
150 2BNF UTP 0.0003164 0.40999 5.39419
151 1N9L FMN 0.001962 0.41708 5.50459
152 2R7K ACP 0.0014 0.4271 5.65371
153 2R7K AMZ 0.0014 0.4271 5.65371
154 1G41 ADP 0.0006596 0.41592 5.65371
155 3A1I UNU 0.009416 0.41096 5.65371
156 1LCP PLU 0.00004695 0.40807 5.65371
157 1QJC PNS 0.0002292 0.42842 5.6962
158 1EYE PMM 0.005478 0.41632 5.71429
159 1EDO NAP 0.002419 0.40745 5.7377
160 1RSD PSB 0.01056 0.41672 5.78512
161 2BNE U5P 0.0001568 0.41254 5.80913
162 1T0S BML 0.01094 0.43968 5.81395
163 3P0F BAU 0.0008012 0.45162 6.00707
164 1WDA BAG 0.002499 0.43997 6.00707
165 4AF0 IMP 0.0001108 0.43338 6.00707
166 4KS1 2H8 0.0001017 0.43006 6.00707
167 3CXO 1N5 0.00003585 0.4256 6.00707
168 2RHQ GAX 0.0006166 0.42307 6.00707
169 1XMV ADP 0.0008799 0.40955 6.00707
170 3IU9 T07 0.001477 0.40772 6.00707
171 3ESS 18N 0.01086 0.42313 6.08696
172 1QO0 BMD 0.0197 0.41046 6.12245
173 1YOE RIB 0.00001416 0.43114 6.21118
174 4NVP 7CH 0.0003648 0.40444 6.2201
175 3QDT A2G GAL 0.005481 0.45489 6.29371
176 2XDQ MGX 0.01689 0.43677 6.36042
177 1JQ5 NAD 0.005282 0.41838 6.36042
178 2IYG FMN 0.009268 0.40711 6.45161
179 3BL6 FMC 0.000003453 0.53057 6.52174
180 2XD9 XD9 0.004891 0.42167 6.58683
181 1YRX FMN 0.007667 0.40644 6.61157
182 1TV5 ORO 0.00001331 0.50451 6.71378
183 1TV5 N8E 0.0002779 0.44773 6.71378
184 1DXY NAD 0.00102 0.43005 6.71378
185 1TV5 A26 0.0006131 0.42315 6.71378
186 2NLI FMN 0.0006868 0.41186 6.71378
187 2NLI LAC 0.0006868 0.41186 6.71378
188 4DA6 GA2 0.000005396 0.49911 6.71937
189 2C5S AMP 0.005853 0.42966 7.06714
190 3F8C HT1 0.003429 0.44508 7.14286
191 1ZK4 AC0 0.000553 0.43287 7.17131
192 1ZK4 NAP 0.000553 0.43287 7.17131
193 2QCX PF1 0.01899 0.41119 7.22433
194 2F2U M77 0.001844 0.44032 7.42049
195 2BJK NAD 0.000406 0.42096 7.42049
196 1HV9 UD1 0.0001463 0.41116 7.42049
197 1HV9 COA 0.001317 0.40164 7.42049
198 2GJ3 FAD 0.00004148 0.42253 7.5
199 4LTN FMN 0.0001539 0.42484 7.61421
200 4LTN NAI 0.0003785 0.41763 7.61421
201 2JGS BTN 0.01142 0.41878 7.69231
202 1EXB NDP 0.00121 0.41822 7.76699
203 2QV7 ADP 0.002125 0.4239 7.77385
204 1G8S MET 0.02295 0.41227 7.82609
205 4JWX 1N4 0.005591 0.43005 7.85714
206 1C1L GAL BGC 0.01936 0.42118 8.0292
207 1X1T NAD 0.0004582 0.43152 8.07692
208 2AC7 ADN 0.0001202 0.48555 8.08511
209 3QV9 QV7 0.00163 0.45975 8.12721
210 1A5Z NAD 0.00007341 0.43865 8.12721
211 1WG8 SAM 0.00535 0.40723 8.12721
212 2JBZ COA 0.0005274 0.41189 8.39161
213 1A69 FMB 0.001634 0.40863 8.40336
214 2FH5 GTP 0.0006896 0.40594 8.41121
215 1RZM PEP 0.01628 0.40955 8.48057
216 3DGB MUC 0.008831 0.40795 8.48057
217 4Q3F TLA 0.03151 0.40207 8.54701
218 1MVN PCO 0.0009225 0.41276 8.61244
219 2V5E SCR 0.02806 0.432 8.91089
220 3D2M COA 0.0001708 0.45887 9.18728
221 1OTH PAO 0.0001754 0.409 9.18728
222 4G87 UD1 0.0008277 0.40615 9.18728
223 1VHW ADN 0.00004616 0.52694 9.48617
224 3EUF BAU 0.0005206 0.46507 9.54064
225 1MXI SAH 0.00528 0.40153 10
226 3KVY URA 0.00003399 0.42166 10.2473
227 4COQ SAN 0.003495 0.45083 10.5263
228 1ULE GLA GAL NAG 0.0006334 0.50223 10.6667
229 1KGQ NPI 0.004756 0.40094 10.9489
230 1KGQ SCO 0.005061 0.40094 10.9489
231 2WL9 MBD 0.000599 0.41618 10.9541
232 3QPB URA 0.000007908 0.42721 10.9929
233 2H6B 3C4 0.001142 0.40872 11.2
234 1Z44 NPO 0.0302 0.43801 11.3074
235 1P4C FMN 0.002194 0.40746 11.3074
236 4IEN GDP 0.000578 0.40827 11.6564
237 1F8F NAD 0.0004283 0.42159 12.7208
238 1OYB FMN 0.002106 0.40188 13.0742
239 2E1A MSE 0.001645 0.44772 13.3333
240 4N02 FNR 0.00002085 0.45916 13.4276
241 3F81 STT 0.0007094 0.50921 13.6612
242 4F8L GAL 0.01622 0.45367 13.7931
243 4QAR ADE 0.0000003311 0.61264 13.9303
244 3RF4 FUN 0.0007861 0.46753 14.6552
245 2IMP NAI 0.001476 0.41922 15.1943
246 3U40 ADN 0.00001585 0.48063 15.2893
247 3MMR ABH 0.001286 0.40716 15.5477
248 2ZX7 ZX7 0.0002113 0.40394 15.9011
249 1SS4 GSH 0.0002877 0.56575 18.3007
250 4BMX ADE 0.000001357 0.54748 19.1235
251 4FFS BIG 0.00000005114 0.55292 20.0837
252 4PNI KQQ 0.0005622 0.41707 20.1413
253 1C3X 8IG 0.000002714 0.42874 21.4286
254 1K97 ASP 0.0008291 0.42845 21.5548
255 1K97 CIR 0.0008291 0.42845 21.5548
256 2PN6 GLN 0.00362 0.4032 22.6667
257 2P4S DIH 0.0000002214 0.53947 26.5018
258 1G2O IMH 0.00000002218 0.65727 32.8358
259 3DJF BC3 0.00000002521 0.63809 36.7491
260 1VMK GUN 0.0000001407 0.48396 43.6823
261 2A0W DIH 2.842e-16 0.73677 44.1696
262 1B8O IMH 0.000000005727 0.67156 44.523
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