Receptor
PDB id Resolution Class Description Source Keywords
1IZC 1.7 Å EC: 4.-.-.- CRYSTAL STRUCTURE ANALYSIS OF MACROPHOMATE SYNTHASE MACROPHOMA COMMELINAE TIM-BARREL PYRUVATE MG(II) COMPLEX LYASE
Ref.: INSIGHT INTO A NATURAL DIELS-ALDER REACTION FROM TH STRUCTURE OF MACROPHOMATE SYNTHASE. NATURE V. 422 185 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1001;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PYR A:2001;
Valid;
none;
submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1IZC 1.7 Å EC: 4.-.-.- CRYSTAL STRUCTURE ANALYSIS OF MACROPHOMATE SYNTHASE MACROPHOMA COMMELINAE TIM-BARREL PYRUVATE MG(II) COMPLEX LYASE
Ref.: INSIGHT INTO A NATURAL DIELS-ALDER REACTION FROM TH STRUCTURE OF MACROPHOMATE SYNTHASE. NATURE V. 422 185 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 62 families.
1 1IZC - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 59 families.
1 1IZC - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 1IZC - PYR C3 H4 O3 CC(=O)C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PYR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 F50 0.428571 0.6
5 2KT 0.411765 0.733333
6 AAE 0.411765 0.625
7 KIV 0.411765 0.785714
Similar Ligands (3D)
Ligand no: 1; Ligand: PYR; Similar ligands found: 403
No: Ligand Similarity coefficient
1 OXM 1.0000
2 HBS 1.0000
3 HBR 1.0000
4 NAK 1.0000
5 ALQ 1.0000
6 DAL 1.0000
7 ALA 1.0000
8 NIS 1.0000
9 2OP 1.0000
10 LAC 1.0000
11 PYM 1.0000
12 OXL 1.0000
13 BUO 1.0000
14 HGY 1.0000
15 5Y9 1.0000
16 TF4 0.9897
17 THR 0.9859
18 BU4 0.9801
19 DXX 0.9793
20 39J 0.9787
21 MB3 0.9783
22 DGY 0.9781
23 03W 0.9781
24 1AC 0.9772
25 AOA 0.9760
26 SER 0.9754
27 3ZS 0.9752
28 BAL 0.9734
29 PPI 0.9734
30 3OH 0.9733
31 HSL 0.9723
32 3PY 0.9721
33 KSW 0.9709
34 DSN 0.9707
35 BMD 0.9701
36 FAH 0.9700
37 HIU 0.9691
38 NIE 0.9688
39 GLV 0.9687
40 HUI 0.9681
41 GLY 0.9679
42 J3K 0.9679
43 CYS 0.9678
44 DE2 0.9673
45 3TR 0.9670
46 KG7 0.9663
47 4AX 0.9663
48 A3B 0.9661
49 DBB 0.9661
50 2RA 0.9657
51 2A3 0.9652
52 2AI 0.9651
53 ALF 0.9650
54 0PY 0.9650
55 DMI 0.9642
56 3MT 0.9641
57 6SP 0.9637
58 1CB 0.9637
59 SAR 0.9628
60 GBL 0.9626
61 HOW 0.9623
62 AKR 0.9623
63 2MZ 0.9618
64 AMT 0.9618
65 1MZ 0.9611
66 2A1 0.9611
67 7EX 0.9610
68 MMZ 0.9609
69 DCY 0.9605
70 MR3 0.9604
71 GOA 0.9603
72 C2N 0.9599
73 5MP 0.9594
74 B20 0.9593
75 BAQ 0.9591
76 4MZ 0.9590
77 HAE 0.9589
78 BUA 0.9583
79 BNZ 0.9582
80 P1R 0.9581
81 C5J 0.9580
82 GOL 0.9579
83 F3V 0.9576
84 PHZ 0.9575
85 NHY 0.9574
86 SMB 0.9571
87 ABA 0.9571
88 61G 0.9565
89 HVB 0.9565
90 AGU 0.9561
91 BUQ 0.9560
92 R3W 0.9548
93 ATQ 0.9548
94 DTI 0.9548
95 5KX 0.9548
96 9A4 0.9544
97 BUB 0.9541
98 3CL 0.9533
99 MGX 0.9532
100 XAP 0.9503
101 PZO 0.9499
102 JZ6 0.9497
103 MZY 0.9492
104 NMU 0.9488
105 TRI 0.9486
106 CYH 0.9483
107 CXL 0.9483
108 HAI 0.9477
109 BRP 0.9473
110 MLA 0.9469
111 IPH 0.9456
112 SLP 0.9447
113 HLT 0.9445
114 3HR 0.9444
115 PPF 0.9444
116 TSZ 0.9443
117 3GR 0.9442
118 HVK 0.9439
119 IMD 0.9439
120 HUH 0.9433
121 MLI 0.9429
122 BYZ 0.9426
123 MLM 0.9425
124 3BB 0.9425
125 PYZ 0.9424
126 ATO 0.9421
127 ES3 0.9421
128 LGA 0.9419
129 A2Q 0.9419
130 TAY 0.9417
131 DTL 0.9416
132 PXO 0.9416
133 2AP 0.9414
134 EGD 0.9408
135 XIX 0.9402
136 MBN 0.9400
137 MTG 0.9400
138 40O 0.9400
139 1BP 0.9399
140 3ZQ 0.9392
141 3HL 0.9391
142 MEU 0.9389
143 DMG 0.9389
144 HYN 0.9380
145 BXA 0.9372
146 9PO 0.9367
147 3AP 0.9364
148 4AP 0.9363
149 L60 0.9361
150 HRZ 0.9356
151 V1L 0.9352
152 2IM 0.9352
153 23W 0.9349
154 93B 0.9344
155 GXV 0.9339
156 2HA 0.9330
157 WOT 0.9318
158 CP2 0.9308
159 MZ0 0.9304
160 4XX 0.9303
161 IVA 0.9290
162 8CL 0.9288
163 FP2 0.9285
164 PIH 0.9283
165 MRY 0.9282
166 2HP 0.9280
167 HHN 0.9276
168 JZ0 0.9272
169 LER 0.9271
170 HV2 0.9270
171 CAQ 0.9263
172 TTO 0.9262
173 93Q 0.9262
174 ABU 0.9262
175 L89 0.9258
176 GXE 0.9257
177 HGW 0.9254
178 1AN 0.9252
179 J1Z 0.9247
180 ETF 0.9247
181 76X 0.9244
182 TFB 0.9244
183 BXO 0.9236
184 938 0.9232
185 TCV 0.9231
186 2AF 0.9230
187 IQ0 0.9227
188 FW5 0.9225
189 4DX 0.9222
190 H3M 0.9215
191 8LG 0.9213
192 92Z 0.9212
193 OXE 0.9204
194 24T 0.9194
195 PRI 0.9190
196 D2P 0.9182
197 TMT 0.9179
198 BEW 0.9179
199 MMU 0.9177
200 CEJ 0.9176
201 TMZ 0.9175
202 285 0.9172
203 2CH 0.9170
204 P2D 0.9167
205 HTS 0.9160
206 CHT 0.9157
207 SSN 0.9157
208 ITU 0.9146
209 E60 0.9144
210 NVI 0.9142
211 8FH 0.9138
212 8X3 0.9134
213 6X8 0.9131
214 192 0.9131
215 03S 0.9122
216 HSW 0.9120
217 BAE 0.9118
218 25T 0.9113
219 TAU 0.9111
220 TB0 0.9109
221 2PC 0.9106
222 PRO 0.9106
223 FUS 0.9099
224 SGL 0.9087
225 YAN 0.9086
226 DCD 0.9085
227 280 0.9081
228 TBU 0.9081
229 1SP 0.9081
230 FJO 0.9078
231 PRS 0.9069
232 ALO 0.9064
233 1DH 0.9062
234 DTU 0.9061
235 TMO 0.9056
236 GB 0.9055
237 BVC 0.9054
238 DUC 0.9053
239 TAN 0.9043
240 4JU 0.9042
241 HPY 0.9040
242 LG3 0.9037
243 278 0.9037
244 ODV 0.9032
245 25R 0.9031
246 URA 0.9025
247 ETM 0.9022
248 2HE 0.9019
249 ICN 0.9017
250 DPR 0.9008
251 8GF 0.9006
252 284 0.9004
253 CRS 0.9004
254 FOA 0.9002
255 AKB 0.9001
256 PCR 0.8999
257 POA 0.8998
258 T2C 0.8998
259 BF4 0.8997
260 LG5 0.8996
261 VAL 0.8994
262 PO4 0.8994
263 FMS 0.8991
264 DTT 0.8989
265 MSF 0.8988
266 RP7 0.8988
267 BVG 0.8988
268 TZC 0.8984
269 26D 0.8983
270 HVQ 0.8983
271 2EZ 0.8981
272 P7I 0.8979
273 PAE 0.8977
274 FCN 0.8976
275 TFS 0.8973
276 CYT 0.8970
277 JBN 0.8963
278 BVF 0.8963
279 DA1 0.8962
280 LG4 0.8962
281 PYC 0.8958
282 JAB 0.8956
283 HQE 0.8954
284 EDO 0.8949
285 4JN 0.8947
286 2MH 0.8944
287 TP5 0.8943
288 RCO 0.8941
289 CNH 0.8938
290 FPO 0.8936
291 WO6 0.8934
292 VSO 0.8932
293 3CH 0.8931
294 9X7 0.8931
295 2PA 0.8930
296 CIG 0.8929
297 MAK 0.8922
298 PUT 0.8917
299 FPN 0.8903
300 4CH 0.8897
301 1DU 0.8896
302 BML 0.8895
303 HEW 0.8895
304 ECE 0.8893
305 PLQ 0.8892
306 B3R 0.8891
307 IDH 0.8890
308 1XX 0.8890
309 PXY 0.8887
310 HGQ 0.8886
311 RSF 0.8886
312 ISU 0.8877
313 4HS 0.8873
314 BRJ 0.8872
315 265 0.8862
316 HHQ 0.8862
317 DAB 0.8857
318 273 0.8857
319 M3T 0.8854
320 SYN 0.8849
321 IOL 0.8841
322 4H2 0.8839
323 HCS 0.8829
324 NEQ 0.8823
325 C21 0.8819
326 NCM 0.8815
327 HSE 0.8814
328 MMQ 0.8813
329 ART 0.8805
330 PEJ 0.8805
331 YHO 0.8801
332 CSS 0.8790
333 OSM 0.8786
334 NVA 0.8784
335 CP 0.8779
336 URF 0.8769
337 SMV 0.8769
338 ICC 0.8766
339 MTD 0.8763
340 282 0.8757
341 NOE 0.8738
342 1MC 0.8736
343 ICP 0.8735
344 TDR 0.8735
345 DCL 0.8728
346 3SY 0.8728
347 APY 0.8722
348 FPY 0.8718
349 4HO 0.8703
350 ACT 0.8702
351 MWJ 0.8697
352 AMC 0.8696
353 XYD 0.8696
354 ABN 0.8690
355 27Y 0.8685
356 A1U 0.8684
357 1PT 0.8683
358 MWM 0.8682
359 4CL 0.8680
360 3MC 0.8680
361 HY3 0.8678
362 0CT 0.8678
363 TZZ 0.8678
364 9XN 0.8677
365 MZG 0.8675
366 MCT 0.8674
367 5MH 0.8673
368 BR9 0.8669
369 1AB 0.8669
370 GVH 0.8667
371 WBU 0.8666
372 JZ1 0.8657
373 0R1 0.8656
374 JZ2 0.8655
375 ACM 0.8655
376 4JJ 0.8651
377 IHG 0.8650
378 4JP 0.8649
379 BZI 0.8649
380 1MR 0.8648
381 5UC 0.8646
382 FFP 0.8642
383 IND 0.8642
384 R8A 0.8639
385 EDG 0.8635
386 9CL 0.8633
387 PYJ 0.8631
388 NBE 0.8626
389 LZ1 0.8626
390 BZF 0.8625
391 IUR 0.8618
392 JZ3 0.8618
393 FLM 0.8612
394 73M 0.8600
395 PY7 0.8599
396 3FA 0.8595
397 AXO 0.8594
398 MBD 0.8583
399 SIN 0.8579
400 SEY 0.8576
401 HBX 0.8571
402 AF3 0.8571
403 PYG 0.8569
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1IZC; Ligand: PYR; 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: 1izc.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1IZC; Ligand: PYR; 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: 1izc.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1IZC; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1izc.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1IZC; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1izc.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1IZC; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1izc.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1IZC; Ligand: PYR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1izc.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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