Receptor
PDB id Resolution Class Description Source Keywords
1U0W 2 Å EC: 2.3.1.74 AN ALDOL SWITCH DISCOVERED IN STILBENE SYNTHASES MEDIATES CYCLIZATION SPECIFICITY OF TYPE III POLYKETIDE SYNTHASES: 1 8XCHS+RESVERATROL STRUCTURE MEDICAGO SATIVA TYPE III POLYKETIDE SYNTHASE PKS CONDENSING ENZYME THIOLASE FOLD ALPHA-BETA-ALPHA-BETA-ALPHA FOLD ALDOL SWITCH CATALYTIC TRIAD ENGINEERED RESVERATROL SYNTHASE RS STS CHS CHALCONE SYNTHASE STILBENE SYNTHASE TRANSFERASE
Ref.: AN ALDOL SWITCH DISCOVERED IN STILBENE SYNTHASES MEDIATES CYCLIZATION SPECIFICITY OF TYPE III POLYKETIDE SYNTHASES CHEM.BIOL. V. 11 1179 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
STL A:2000;
B:2001;
C:2002;
D:2003;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
228.243 C14 H12 O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1D6H 2.15 Å EC: 2.3.1.74 CHALONE SYNTHASE (N336A MUTANT COMPLEXED WITH COA) MEDICAGO SATIVA POLYPETIDE SYNTHASE FLAVONOID BIOSYNTHESIS MALONYL-COA DECARBOXYLATION SITE-DIRECTED MUTANT TRANSFERASE
Ref.: DISSECTION OF MALONYL-COENZYME A DECARBOXYLATION FR POLYKETIDE FORMATION IN THE REACTION MECHANISM OF A POLYKETIDE SYNTHASE. BIOCHEMISTRY V. 39 890 2000
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1U0W - STL C14 H12 O3 c1cc(ccc1C....
2 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
3 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
5 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
6 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5WC4 - BU4 C4 H10 O2 C[C@H](CCO....
2 5W8Q - BU4 C4 H10 O2 C[C@H](CCO....
3 1U0W - STL C14 H12 O3 c1cc(ccc1C....
4 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
5 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
7 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
8 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
10 2D3M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 2D52 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 5WX6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 5WX7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5WX3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
16 7BUR - NAR C15 H12 O5 c1cc(ccc1[....
17 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5WC4 - BU4 C4 H10 O2 C[C@H](CCO....
2 5W8Q - BU4 C4 H10 O2 C[C@H](CCO....
3 1U0W - STL C14 H12 O3 c1cc(ccc1C....
4 1CHW - HXC C27 H46 N7 O17 P3 S CCCCCC(=O)....
5 1D6H Kd = 128 nM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1CGZ - STL C14 H12 O3 c1cc(ccc1C....
7 1CML - MLC C24 H38 N7 O19 P3 S CC(C)(CO[P....
8 1BQ6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1CGK - NAR C15 H12 O5 c1cc(ccc1[....
10 2D3M - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 2D52 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 5WX6 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 5WX7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5WX3 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 1EE0 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
16 7BUR - NAR C15 H12 O5 c1cc(ccc1[....
17 3AWJ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: STL; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 STL 1 1
2 BVB 0.648649 0.782609
3 3RL 0.52381 0.708333
4 PIT 0.512195 0.791667
5 R4G 0.433333 0.633333
6 R3X 0.412698 0.633333
Similar Ligands (3D)
Ligand no: 1; Ligand: STL; Similar ligands found: 372
No: Ligand Similarity coefficient
1 RE2 0.9849
2 IEE 0.9813
3 IW3 0.9772
4 IW5 0.9727
5 83D 0.9710
6 V15 0.9665
7 RE4 0.9553
8 LJ1 0.9491
9 245 0.9449
10 OA5 0.9413
11 LJ2 0.9410
12 D8Y 0.9381
13 CWP 0.9374
14 8KW 0.9335
15 MR4 0.9331
16 IW4 0.9311
17 0OP 0.9311
18 LJ5 0.9302
19 ZTW 0.9296
20 6IP 0.9293
21 TPM 0.9292
22 G2V 0.9276
23 1UA 0.9271
24 K0G 0.9264
25 BSU 0.9250
26 N0H 0.9239
27 397 0.9220
28 EMU 0.9214
29 FHV 0.9204
30 WA1 0.9202
31 8M5 0.9200
32 MR5 0.9199
33 OSY 0.9195
34 0XR 0.9188
35 MR6 0.9180
36 HCC 0.9179
37 3MI 0.9169
38 4P9 0.9165
39 U13 0.9165
40 1A6 0.9164
41 9EG 0.9162
42 OLU 0.9151
43 2M7 0.9150
44 907 0.9148
45 4RG 0.9137
46 NAR 0.9134
47 6H2 0.9129
48 NXY 0.9120
49 D8B 0.9116
50 CMG 0.9115
51 AEY 0.9113
52 5TU 0.9113
53 F18 0.9106
54 PW5 0.9090
55 NW1 0.9079
56 L2K 0.9077
57 8E3 0.9077
58 LZ7 0.9075
59 ESJ 0.9071
60 MRE 0.9068
61 AJ6 0.9067
62 WA2 0.9066
63 0NJ 0.9065
64 YIP 0.9063
65 EDZ 0.9059
66 FBC 0.9057
67 AOY 0.9056
68 8EC 0.9055
69 041 0.9053
70 135 0.9052
71 7ZO 0.9044
72 L12 0.9043
73 1UR 0.9037
74 NX1 0.9036
75 A26 0.9033
76 RNK 0.9032
77 23M 0.9030
78 NU3 0.9028
79 AHR AHR 0.9028
80 94X 0.9024
81 ZRK 0.9018
82 S0B 0.9018
83 7FZ 0.9016
84 FY8 0.9014
85 47V 0.9013
86 DZ3 0.9012
87 T03 0.9009
88 1UZ 0.9009
89 F91 0.9008
90 IIH 0.9007
91 MHB 0.9005
92 SJR 0.9004
93 S0A 0.9002
94 1UT 0.9002
95 3TI 0.9001
96 CIU 0.9000
97 J2N 0.8995
98 UN4 0.8992
99 8E6 0.8990
100 1V0 0.8990
101 6BK 0.8990
102 BMC 0.8988
103 08C 0.8986
104 97K 0.8980
105 NZ4 0.8979
106 A51 0.8978
107 334 0.8978
108 C4E 0.8978
109 5S9 0.8975
110 J3B 0.8975
111 1V8 0.8974
112 M16 0.8971
113 5OR 0.8968
114 KVD 0.8967
115 136 0.8964
116 9JT 0.8962
117 IW1 0.8961
118 IW2 0.8961
119 WG8 0.8959
120 1Q2 0.8959
121 EES 0.8956
122 7G2 0.8954
123 1W4 0.8953
124 4TX 0.8952
125 S16 0.8952
126 A63 0.8947
127 AGI 0.8945
128 H32 0.8939
129 27F 0.8938
130 124 0.8937
131 BGC BGC 0.8936
132 68B 0.8932
133 2OX 0.8931
134 O9T 0.8931
135 A45 0.8930
136 LU2 0.8929
137 KLS 0.8928
138 D59 0.8927
139 1R5 0.8925
140 UAY 0.8925
141 2L1 0.8923
142 ZRL 0.8923
143 HPK 0.8923
144 802 0.8922
145 TH1 0.8921
146 697 0.8921
147 0ON 0.8919
148 LND 0.8918
149 68C 0.8916
150 F08 0.8914
151 HPZ 0.8914
152 WCU 0.8909
153 AZB 0.8905
154 0SY 0.8904
155 25K 0.8904
156 GN5 0.8901
157 BUN 0.8899
158 ZEA 0.8899
159 7EH 0.8895
160 O9Z 0.8893
161 120 0.8892
162 0QR 0.8891
163 C0E 0.8888
164 20D 0.8888
165 7G0 0.8886
166 A64 0.8883
167 801 0.8883
168 4YE 0.8882
169 C4F 0.8882
170 06R 0.8880
171 29F 0.8880
172 CR4 0.8880
173 DFL 0.8879
174 DTB 0.8874
175 EEY 0.8872
176 6X1 0.8870
177 H35 0.8869
178 U14 0.8868
179 NX5 0.8868
180 N5B 0.8868
181 WF4 0.8867
182 MJW 0.8866
183 GW9 0.8866
184 DZ1 0.8863
185 3IP 0.8862
186 CDX 0.8862
187 5VU 0.8860
188 DMB 0.8858
189 3JC 0.8857
190 SE5 0.8857
191 SZ5 0.8856
192 122 0.8856
193 BMZ 0.8855
194 SFY 0.8854
195 T07 0.8850
196 CWE 0.8849
197 ZYC 0.8843
198 WW3 0.8842
199 LMZ 0.8842
200 4KN 0.8842
201 6JP 0.8841
202 HPX 0.8841
203 AJ4 0.8841
204 GJB 0.8840
205 0V7 0.8840
206 JZ8 0.8840
207 F36 0.8840
208 5LP 0.8839
209 A0R 0.8838
210 C1E 0.8837
211 121 0.8835
212 J2W 0.8832
213 1V1 0.8831
214 2P3 0.8831
215 S0D 0.8828
216 IJ1 0.8828
217 1SX 0.8827
218 5ER 0.8827
219 3K1 0.8827
220 HDI 0.8825
221 CBE 0.8823
222 O53 0.8819
223 D26 0.8817
224 LR2 0.8813
225 3F4 0.8812
226 A73 0.8812
227 1Q1 0.8809
228 DZ2 0.8809
229 1XS 0.8806
230 4CN 0.8805
231 9M9 0.8804
232 Y27 0.8803
233 NNF 0.8799
234 QME 0.8799
235 833 0.8797
236 XAV 0.8795
237 39R 0.8794
238 PNW 0.8794
239 W2E 0.8790
240 3Q0 0.8789
241 25F 0.8789
242 P4T 0.8788
243 7LU 0.8784
244 6T5 0.8784
245 XYP XYP 0.8783
246 J8D 0.8778
247 0X2 0.8776
248 5RV 0.8773
249 Q92 0.8772
250 YKN 0.8772
251 JBB 0.8771
252 TVC 0.8768
253 LI7 0.8765
254 OUA 0.8764
255 4FC 0.8763
256 IDZ 0.8762
257 38E 0.8760
258 3N0 0.8758
259 338 0.8756
260 ZIP 0.8755
261 RGK 0.8752
262 BGC GAL 0.8750
263 IPJ 0.8749
264 TID 0.8748
265 1HP 0.8742
266 Z3R 0.8742
267 X2L 0.8742
268 244 0.8741
269 AT2 0.8740
270 HWB 0.8740
271 QDR 0.8739
272 NKI 0.8737
273 AUY 0.8735
274 613 0.8734
275 91F 0.8732
276 31F 0.8731
277 RDV 0.8730
278 47X 0.8729
279 A6E 0.8727
280 LWA 0.8725
281 S7D 0.8725
282 NQE 0.8724
283 PJK 0.8723
284 L43 0.8722
285 5EZ 0.8722
286 BU7 0.8720
287 4B8 0.8719
288 GAL BGC 0.8713
289 2WU 0.8712
290 IMI 0.8712
291 6EO 0.8710
292 0QA 0.8707
293 R3S 0.8707
294 N08 0.8704
295 OUG 0.8701
296 BTN 0.8699
297 BMU 0.8699
298 JL7 0.8699
299 72G 0.8696
300 6B5 0.8695
301 DX8 0.8691
302 3D8 0.8690
303 6P3 0.8690
304 MI2 0.8689
305 RF2 0.8688
306 147 0.8687
307 BX4 0.8686
308 DFV 0.8686
309 XYS XYS 0.8685
310 1WZ 0.8675
311 2QV 0.8675
312 TVZ 0.8672
313 A9B 0.8670
314 246 0.8669
315 SAK 0.8668
316 797 0.8667
317 HAR 0.8665
318 AV6 0.8664
319 5E5 0.8663
320 AJ8 0.8662
321 NQK 0.8660
322 Q11 0.8658
323 5WW 0.8656
324 D4G 0.8654
325 NE2 0.8650
326 D64 0.8649
327 ESE 0.8647
328 S45 0.8643
329 T21 0.8641
330 NPZ 0.8641
331 NNL 0.8639
332 E9L 0.8636
333 AP6 0.8635
334 6QT 0.8633
335 IJ6 0.8633
336 OSJ 0.8632
337 KMP 0.8629
338 0UL 0.8628
339 57D 0.8624
340 GB5 0.8623
341 4ZF 0.8620
342 72H 0.8618
343 FYR 0.8612
344 HHV 0.8611
345 3D3 0.8607
346 789 0.8606
347 2L2 0.8603
348 79X 0.8603
349 GEN 0.8601
350 PIQ 0.8597
351 5XM 0.8592
352 AVX 0.8589
353 PCQ 0.8586
354 5TO 0.8580
355 JTE 0.8576
356 QS4 0.8575
357 U55 0.8572
358 5TT 0.8571
359 JNW 0.8570
360 3WL 0.8568
361 G27 0.8568
362 QUE 0.8559
363 WLH 0.8553
364 5YA 0.8550
365 SNP 0.8548
366 FER 0.8543
367 A06 0.8540
368 LR8 0.8539
369 1VG 0.8535
370 TFX 0.8522
371 MBE 0.8515
372 2ZI 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1D6H; Ligand: COA; 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: 1d6h.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1D6H; Ligand: COA; 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: 1d6h.bio1) has 46 residues
No: Leader PDB Ligand Sequence Similarity
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