Receptor
PDB id Resolution Class Description Source Keywords
5TZ6 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CURJ DEHYDRATASE H978F INACTIVE MUTANT WITH COMPOUND 21 MOOREA PRODUCENS 3L DEHYDRATASE CURACIN POLYKETIDE SYNTHASE LYASE-LYASE INHIBCOMPLEX
Ref.: VINYLOGOUS DEHYDRATION BY A POLYKETIDE DEHYDRATASE CURACIN BIOSYNTHESIS. J. AM. CHEM. SOC. V. 138 16024 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7OD A:1301;
 Valid;
 none;
 submit data
158.195 C8 H14 O3 CC[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TZ6 2.4 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CURJ DEHYDRATASE H978F INACTIVE MUTANT WITH COMPOUND 21 MOOREA PRODUCENS 3L DEHYDRATASE CURACIN POLYKETIDE SYNTHASE LYASE-LYASE INHIBCOMPLEX
Ref.: VINYLOGOUS DEHYDRATION BY A POLYKETIDE DEHYDRATASE CURACIN BIOSYNTHESIS. J. AM. CHEM. SOC. V. 138 16024 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5TZ6 - 7OD C8 H14 O3 CC[C@H](C/....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 5TZ6 - 7OD C8 H14 O3 CC[C@H](C/....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 5TZ6 - 7OD C8 H14 O3 CC[C@H](C/....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 7OD; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 7OD 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 7OD; Similar ligands found: 400
No: Ligand Similarity coefficient
1 AKG 0.9746
2 9ON 0.9628
3 DIR 0.9618
4 OGA 0.9596
5 HGA 0.9574
6 LYS 0.9573
7 3PG 0.9528
8 GLU 0.9505
9 7C3 0.9494
10 SEP 0.9488
11 2HG 0.9486
12 GLN 0.9469
13 XIZ 0.9450
14 DGL 0.9448
15 HG3 0.9443
16 ONH 0.9435
17 S2G 0.9433
18 KDG 0.9431
19 MSL 0.9415
20 ONL 0.9415
21 ENV 0.9414
22 G3P 0.9399
23 PPY 0.9395
24 UN1 0.9394
25 DLY 0.9376
26 IWT 0.9372
27 O45 0.9369
28 TCA 0.9369
29 HIS 0.9367
30 AG2 0.9340
31 2IT 0.9339
32 13P 0.9339
33 L22 0.9336
34 7BC 0.9333
35 DHM 0.9326
36 S2P 0.9324
37 G3H 0.9324
38 HX4 0.9311
39 J0Z 0.9311
40 GUA 0.9298
41 PHE 0.9283
42 SLZ 0.9282
43 MEQ 0.9279
44 NFA 0.9277
45 PO6 0.9275
46 P7Y 0.9273
47 0VT 0.9272
48 DPN 0.9272
49 HFA 0.9270
50 DGN 0.9264
51 CLT 0.9263
52 GGL 0.9261
53 650 0.9260
54 PGH 0.9260
55 ORN 0.9256
56 HCI 0.9255
57 TIH 0.9253
58 3OL 0.9253
59 GP9 0.9250
60 DZA 0.9249
61 8GL 0.9247
62 HSO 0.9241
63 MLZ 0.9237
64 HPV 0.9230
65 DHI 0.9226
66 OOG 0.9224
67 MSE 0.9224
68 N9J 0.9221
69 LYN 0.9217
70 ARG 0.9216
71 SHI 0.9215
72 7VP 0.9205
73 URO 0.9203
74 OEG 0.9200
75 11C 0.9198
76 BNF 0.9197
77 3QM 0.9196
78 MET 0.9190
79 GPJ 0.9183
80 E4P 0.9181
81 CUW 0.9175
82 49F 0.9175
83 LNR 0.9173
84 MHO 0.9171
85 8SZ 0.9169
86 OKG 0.9166
87 0L1 0.9164
88 ENO 0.9164
89 1GP 0.9157
90 NMH 0.9153
91 TEG 0.9153
92 BHU 0.9146
93 HPN 0.9140
94 9GB 0.9138
95 OCA 0.9137
96 QUS 0.9136
97 M1T 0.9130
98 ALA ALA 0.9130
99 DAR 0.9129
100 HJH 0.9128
101 R2P 0.9126
102 PSE 0.9124
103 IP8 0.9123
104 GRQ 0.9122
105 M3P 0.9119
106 3HG 0.9119
107 AMS 0.9118
108 A5E 0.9114
109 3YP 0.9114
110 AHN 0.9113
111 P58 0.9112
112 DE5 0.9110
113 1A7 0.9109
114 BHH 0.9107
115 R20 0.9103
116 SYM 0.9101
117 BNL 0.9101
118 MED 0.9098
119 P81 0.9097
120 GPF 0.9097
121 HL4 0.9094
122 SAF 0.9093
123 DAL DAL 0.9092
124 MSR 0.9087
125 CCE 0.9087
126 N6C 0.9085
127 KQY 0.9078
128 CYX 0.9078
129 QFJ 0.9071
130 CCD 0.9069
131 PBA 0.9067
132 HHH 0.9065
133 129 0.9065
134 ILO 0.9064
135 NNH 0.9062
136 PIM 0.9062
137 CTV 0.9060
138 3LR 0.9059
139 HIC 0.9055
140 S8V 0.9055
141 ENW 0.9053
142 258 0.9053
143 64Z 0.9052
144 GVG 0.9051
145 0NX 0.9051
146 GGB 0.9051
147 2FM 0.9050
148 ALE 0.9050
149 KMT 0.9049
150 API 0.9048
151 9YT 0.9045
152 PRA 0.9044
153 NLE 0.9043
154 3OM 0.9040
155 5XA 0.9039
156 069 0.9038
157 FK8 0.9037
158 F4E 0.9035
159 NWH 0.9034
160 HNK 0.9034
161 SOR 0.9033
162 1X4 0.9030
163 FUD 0.9029
164 M6H 0.9027
165 GCO 0.9026
166 AT3 0.9026
167 FOM 0.9024
168 HQJ 0.9023
169 LVD 0.9020
170 HF2 0.9017
171 GLY GLY 0.9014
172 PH3 0.9014
173 AL0 0.9011
174 MES 0.9011
175 4LW 0.9011
176 LTL 0.9008
177 4TB 0.9008
178 CXP 0.9007
179 PBN 0.9006
180 92G 0.9005
181 DYT 0.9002
182 9J3 0.9001
183 7UC 0.8998
184 M3H 0.8993
185 795 0.8991
186 1BN 0.8991
187 CIR 0.8990
188 CPZ 0.8985
189 4LV 0.8982
190 5XB 0.8981
191 OSE 0.8980
192 SHV 0.8979
193 NYL 0.8978
194 IAR 0.8976
195 268 0.8970
196 CHH 0.8970
197 YZM 0.8968
198 4V2 0.8967
199 TB8 0.8966
200 MF3 0.8966
201 D3G 0.8964
202 Q06 0.8962
203 AMQ 0.8958
204 ACA 0.8957
205 1L5 0.8948
206 MHN 0.8945
207 J9N 0.8944
208 NM2 0.8944
209 RAT 0.8942
210 B3U 0.8941
211 2D8 0.8939
212 6TZ 0.8932
213 X1R 0.8931
214 GLR 0.8931
215 492 0.8929
216 FF2 0.8926
217 HHI 0.8921
218 RTK 0.8921
219 173 0.8920
220 PIY 0.8919
221 XDK 0.8916
222 HNL 0.8915
223 GLO 0.8913
224 NM3 0.8912
225 16D 0.8911
226 MLY 0.8909
227 TAG 0.8907
228 F06 0.8904
229 Z70 0.8902
230 3S5 0.8901
231 SD4 0.8897
232 GB5 0.8896
233 DAH 0.8896
234 6HN 0.8891
235 3H2 0.8890
236 DLT 0.8889
237 EXY 0.8889
238 2CO 0.8884
239 LFC 0.8881
240 LUQ 0.8880
241 I38 0.8880
242 6NT 0.8878
243 XRX 0.8876
244 3BU 0.8876
245 DHC 0.8875
246 2JJ 0.8874
247 X48 0.8873
248 L99 0.8871
249 URP 0.8871
250 KMH 0.8868
251 LY0 0.8868
252 PJL 0.8868
253 NTU 0.8868
254 6XA 0.8867
255 HMS 0.8866
256 3GZ 0.8862
257 HTX 0.8862
258 YPN 0.8858
259 XI7 0.8857
260 GZ2 0.8855
261 R9M 0.8855
262 264 0.8855
263 DER 0.8853
264 FXY 0.8852
265 2NP 0.8850
266 Q9Z 0.8850
267 263 0.8850
268 C82 0.8849
269 EN1 0.8847
270 EVF 0.8846
271 4TP 0.8846
272 DEZ 0.8843
273 1F1 0.8841
274 URQ 0.8835
275 BRH 0.8833
276 SOL 0.8833
277 DXP 0.8831
278 LPK 0.8828
279 SDD 0.8828
280 OYA 0.8826
281 HDH 0.8825
282 XYH 0.8825
283 HL5 0.8822
284 RUJ 0.8820
285 61M 0.8818
286 PCS 0.8817
287 TZP 0.8811
288 KNA 0.8811
289 011 0.8806
290 RA7 0.8806
291 JX7 0.8804
292 KPC 0.8802
293 LL2 0.8800
294 2HC 0.8798
295 F98 0.8795
296 PML 0.8793
297 KPA 0.8793
298 TZM 0.8791
299 SNU 0.8788
300 JDN 0.8787
301 PG0 0.8786
302 0BP 0.8784
303 MZT 0.8782
304 7MW 0.8781
305 AOS 0.8775
306 6FZ 0.8772
307 N2Y 0.8772
308 GVA 0.8772
309 AE3 0.8772
310 5OY 0.8770
311 HXY 0.8768
312 M45 0.8764
313 AHL 0.8763
314 DI6 0.8761
315 BP7 0.8759
316 H4E 0.8757
317 SPD 0.8755
318 DXG 0.8750
319 4I8 0.8749
320 SME 0.8748
321 L06 0.8747
322 MAJ 0.8743
323 K6V 0.8739
324 N4B 0.8737
325 DEW 0.8734
326 3QO 0.8729
327 XDE 0.8729
328 TOH 0.8728
329 LGT 0.8726
330 KYN 0.8726
331 6NA 0.8724
332 CFA 0.8721
333 XOG 0.8717
334 FIX 0.8716
335 SB7 0.8715
336 SSC 0.8714
337 DAV 0.8713
338 XRS 0.8710
339 6MW 0.8706
340 DHH 0.8706
341 36M 0.8706
342 MPJ 0.8702
343 GB4 0.8700
344 PRO GLY 0.8695
345 NPI 0.8695
346 PDC 0.8692
347 CH9 0.8691
348 GT4 0.8683
349 EQW 0.8679
350 PG3 0.8678
351 QBM 0.8678
352 EGR 0.8675
353 S7A 0.8673
354 PD2 0.8672
355 1H1 0.8671
356 2UB 0.8669
357 GNW 0.8669
358 4XF 0.8667
359 AZM 0.8666
360 HPL 0.8665
361 EQA 0.8663
362 BCH 0.8655
363 26P 0.8654
364 7ZL 0.8654
365 6C9 0.8652
366 ZZU 0.8651
367 OC9 0.8646
368 6Q3 0.8643
369 PTU 0.8642
370 VM1 0.8638
371 4FP 0.8636
372 5NI 0.8636
373 4ZD 0.8632
374 4PN 0.8629
375 BHL 0.8626
376 RGP 0.8625
377 I3E 0.8624
378 5PV 0.8622
379 M74 0.8619
380 5F5 0.8618
381 3TC 0.8613
382 RKV 0.8612
383 NSD 0.8609
384 D8Q 0.8607
385 4Z3 0.8604
386 C53 0.8601
387 HE4 0.8596
388 8G0 0.8591
389 S8D 0.8590
390 SOJ 0.8590
391 3VW 0.8581
392 ACH 0.8581
393 NF3 0.8580
394 STX 0.8563
395 2LY 0.8556
396 AVA 0.8553
397 6C5 0.8552
398 BZQ 0.8549
399 P4F 0.8541
400 C0H 0.8537
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TZ6; Ligand: 7OD; 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: 5tz6.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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