Receptor
PDB id Resolution Class Description Source Keywords
1Y9Q 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HTH_3 FAMILY TRANSCRIPTIONAL REGULATOR FROM VIBRIO CHOLERAE VIBRIO CHOLERAE HTH_3 FAMILY TRANSCRIPTIONAL REGULAATOR STRUCUTRAL GENOMICS PROTEIN STRUCTURE INITIATIVE PSI NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS NYSGXRC DIMER TWO-DOMAIN STRUCTURE STRUCTURAL GENOMICS TRANSCRIPTION REGULATOR
Ref.: CRYSTAL STRUCTURE OF HTH_3 FAMILY TRANSCRIPTIONAL REGULATOR FROM VIBRIO CHOLERAE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MED A:201;
Valid;
none;
submit data
149.211 C5 H11 N O2 S CSCC[...
ZN A:202;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Y9Q 1.9 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HTH_3 FAMILY TRANSCRIPTIONAL REGULATOR FROM VIBRIO CHOLERAE VIBRIO CHOLERAE HTH_3 FAMILY TRANSCRIPTIONAL REGULAATOR STRUCUTRAL GENOMICS PROTEIN STRUCTURE INITIATIVE PSI NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS NYSGXRC DIMER TWO-DOMAIN STRUCTURE STRUCTURAL GENOMICS TRANSCRIPTION REGULATOR
Ref.: CRYSTAL STRUCTURE OF HTH_3 FAMILY TRANSCRIPTIONAL REGULATOR FROM VIBRIO CHOLERAE TO BE PUBLISHED
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 1Y9Q - MED C5 H11 N O2 S CSCC[C@H](....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 1Y9Q - MED C5 H11 N O2 S CSCC[C@H](....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 1Y9Q - MED C5 H11 N O2 S CSCC[C@H](....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MED; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 MED 1 1
2 MET 1 1
3 DBB 0.518519 0.655172
4 ABA 0.518519 0.655172
5 2FM 0.514286 0.666667
6 MF3 0.5 0.647059
7 NVA 0.5 0.758621
8 B3M 0.472222 0.8125
9 HSE 0.466667 0.617647
10 DAB 0.466667 0.636364
11 MHO 0.457143 0.717949
12 SME 0.457143 0.717949
13 HCS 0.451613 0.733333
14 API 0.451613 0.606061
15 CDT 0.447368 0.756757
16 2MM 0.444444 0.657143
17 NLE 0.441176 0.766667
18 ONL 0.441176 0.71875
19 UN1 0.428571 0.606061
20 11C 0.428571 0.606061
21 MSE 0.428571 0.9
22 GLU 0.424242 0.625
23 GGL 0.424242 0.625
24 DGL 0.424242 0.625
25 CBH 0.418605 0.685714
26 ORN 0.411765 0.65625
27 AME 0.410256 0.771429
28 FME 0.410256 0.84375
29 LEU 0.40625 0.666667
30 CYS 0.4 0.666667
31 DCY 0.4 0.666667
32 C2N 0.4 0.633333
33 JM6 0.4 0.7
Similar Ligands (3D)
Ligand no: 1; Ligand: MED; Similar ligands found: 510
No: Ligand Similarity coefficient
1 KMT 0.9703
2 AKG 0.9615
3 2CO 0.9608
4 MD0 0.9522
5 2HG 0.9486
6 TZE 0.9452
7 OGA 0.9441
8 HL5 0.9428
9 9X7 0.9424
10 HTX 0.9402
11 7C3 0.9400
12 PEL 0.9394
13 DLY 0.9393
14 GLN 0.9393
15 LYN 0.9392
16 LYS 0.9389
17 6NA 0.9387
18 AL0 0.9382
19 ASP 0.9353
20 DGN 0.9339
21 PEA 0.9336
22 SHO 0.9322
23 SHV 0.9322
24 MPJ 0.9300
25 URQ 0.9294
26 CEE 0.9294
27 3OM 0.9287
28 49F 0.9286
29 CSS 0.9284
30 ZGL 0.9275
31 N6C 0.9270
32 PHB 0.9262
33 HSM 0.9259
34 FQI 0.9258
35 NPO 0.9258
36 S2G 0.9252
37 HZP 0.9251
38 AC6 0.9248
39 NYL 0.9246
40 HPN 0.9236
41 COI 0.9235
42 HY1 0.9226
43 BHH 0.9225
44 BNF 0.9224
45 N4B 0.9221
46 XLS 0.9216
47 YRL 0.9213
48 DAL DAL 0.9213
49 69O 0.9212
50 IXW 0.9211
51 NIZ 0.9207
52 FP1 0.9195
53 I1E 0.9190
54 ACA 0.9185
55 MLT 0.9185
56 NMH 0.9184
57 OAA 0.9182
58 XBT 0.9182
59 3OL 0.9181
60 NWH 0.9180
61 AG2 0.9179
62 ISZ 0.9177
63 PZI 0.9176
64 RBJ 0.9173
65 ASN 0.9172
66 GUA 0.9170
67 VKC 0.9168
68 PRA 0.9168
69 261 0.9167
70 271 0.9166
71 JYD 0.9159
72 2IT 0.9156
73 KQY 0.9155
74 FAN 0.9154
75 BHO 0.9153
76 ITN 0.9149
77 S8V 0.9146
78 2EH 0.9145
79 9ON 0.9144
80 TZL 0.9142
81 PEP 0.9141
82 DAS 0.9138
83 OCT 0.9136
84 CFI 0.9135
85 ILE 0.9134
86 A8C 0.9132
87 TEO 0.9129
88 SRT 0.9123
89 16D 0.9122
90 OKG 0.9122
91 ONH 0.9120
92 GLY ALA 0.9117
93 AEF 0.9114
94 LT1 0.9112
95 GOJ 0.9111
96 CXF 0.9111
97 I38 0.9107
98 FBJ 0.9105
99 TAR 0.9099
100 7OD 0.9098
101 NLP 0.9097
102 ZBT 0.9097
103 QY9 0.9096
104 SLZ 0.9092
105 GLY GLY 0.9089
106 268 0.9088
107 DAV 0.9087
108 SD4 0.9084
109 LMR 0.9082
110 51F 0.9080
111 F9P 0.9080
112 PAC 0.9078
113 TPA 0.9078
114 3PG 0.9073
115 263 0.9072
116 PG3 0.9067
117 SIN 0.9067
118 SPV 0.9064
119 J9T 0.9064
120 4FA 0.9062
121 SKJ 0.9059
122 8SZ 0.9059
123 HSO 0.9058
124 BEN 0.9057
125 40E 0.9056
126 SYM 0.9053
127 CIZ 0.9052
128 FEH 0.9052
129 IOM 0.9049
130 3SL 0.9048
131 MPH 0.9045
132 KOJ 0.9045
133 CUW 0.9041
134 LEA 0.9041
135 DE5 0.9041
136 JZ7 0.9039
137 258 0.9038
138 BEZ 0.9038
139 HBA 0.9033
140 SYN 0.9032
141 8GL 0.9031
142 VAH 0.9029
143 PHU 0.9029
144 LDP 0.9028
145 2RH 0.9027
146 TLA 0.9026
147 FBM 0.9025
148 ALA ALA 0.9021
149 069 0.9021
150 DQY 0.9021
151 XM0 0.9020
152 GJZ 0.9018
153 7BC 0.9017
154 KIV 0.9017
155 7A8 0.9017
156 THE 0.9016
157 O45 0.9013
158 2AS 0.9013
159 OPE 0.9008
160 MEV 0.9007
161 PG0 0.9006
162 MXN 0.9003
163 OCA 0.9001
164 1SP 0.9001
165 PPR 0.8996
166 1DJ 0.8996
167 PBC 0.8994
168 JZ4 0.8993
169 SEP 0.8990
170 HGA 0.8986
171 98J 0.8985
172 4HP 0.8981
173 JFJ 0.8980
174 DPF 0.8979
175 MRY 0.8977
176 HDA 0.8975
177 GZ3 0.8973
178 I4B 0.8973
179 IZC 0.8971
180 FUM 0.8967
181 5XA 0.8965
182 BAM 0.8963
183 7N0 0.8962
184 ABU 0.8959
185 6JN 0.8958
186 B24 0.8957
187 XUL 0.8957
188 9YL 0.8956
189 NCA 0.8956
190 RSO 0.8952
191 7WG 0.8949
192 DMV 0.8949
193 2LP 0.8949
194 3LR 0.8948
195 9CL 0.8948
196 4VP 0.8948
197 0V5 0.8946
198 6PC 0.8946
199 0VT 0.8944
200 PYJ 0.8942
201 G3P 0.8941
202 SR1 0.8941
203 BSX 0.8940
204 ABN 0.8939
205 KMH 0.8933
206 FBA 0.8933
207 DZA 0.8932
208 CRN 0.8931
209 M6W 0.8931
210 1PT 0.8930
211 K6V 0.8929
212 3MV 0.8925
213 EHM 0.8924
214 SSB 0.8923
215 42J 0.8922
216 M58 0.8921
217 MHN 0.8921
218 AMC 0.8919
219 0L1 0.8919
220 NIO 0.8917
221 BNS 0.8915
222 HG3 0.8913
223 RBL 0.8912
224 LER 0.8911
225 MRZ 0.8910
226 OOG 0.8907
227 YCP 0.8906
228 UNU 0.8902
229 OHP 0.8898
230 THR 0.8898
231 R67 0.8897
232 B2J 0.8897
233 MNN 0.8896
234 PZA 0.8895
235 LTL 0.8894
236 PEQ 0.8893
237 MAE 0.8890
238 HL4 0.8888
239 APY 0.8888
240 PGA 0.8887
241 A20 0.8882
242 OEG 0.8881
243 XYL 0.8880
244 1DU 0.8878
245 BP9 0.8877
246 PO6 0.8877
247 URP 0.8876
248 1SA 0.8874
249 PBN 0.8873
250 OK7 0.8873
251 MUC 0.8872
252 BHL 0.8870
253 ROR 0.8870
254 PKU 0.8869
255 2KT 0.8869
256 BPW 0.8869
257 1LN 0.8865
258 HPV 0.8865
259 LNO 0.8865
260 1SH 0.8864
261 9J3 0.8864
262 NTU 0.8862
263 NF3 0.8857
264 AEG 0.8857
265 5FX 0.8856
266 ICF 0.8856
267 3HG 0.8856
268 QDK 0.8853
269 264 0.8852
270 2BG 0.8852
271 VAL 0.8851
272 3SS 0.8851
273 AHR 0.8850
274 SYG 0.8847
275 DYA 0.8846
276 RUJ 0.8846
277 NMG 0.8846
278 E4P 0.8845
279 1MR 0.8845
280 YPN 0.8842
281 8EW 0.8842
282 MLE 0.8841
283 IHG 0.8841
284 SSN 0.8839
285 DSN 0.8839
286 KPL 0.8838
287 MZT 0.8837
288 RB0 0.8837
289 RB5 0.8837
290 C2B 0.8836
291 4MV 0.8835
292 HBX 0.8834
293 HIS 0.8834
294 SS2 0.8833
295 DHR 0.8833
296 4SD 0.8832
297 4JL 0.8832
298 BHU 0.8832
299 IP8 0.8831
300 HX3 0.8830
301 RNT 0.8829
302 R2B 0.8829
303 G3H 0.8829
304 RAT 0.8828
305 RNS 0.8828
306 PBA 0.8827
307 SHF 0.8826
308 13P 0.8826
309 CMS 0.8825
310 Q9Z 0.8824
311 OTR 0.8822
312 3HP 0.8822
313 FOC 0.8820
314 K34 0.8819
315 NBE 0.8814
316 FB2 0.8814
317 2PC 0.8814
318 R9M 0.8811
319 9YT 0.8811
320 ZZ3 0.8810
321 OHG 0.8810
322 PLU 0.8809
323 54D 0.8808
324 2AL 0.8808
325 FW5 0.8806
326 3XX 0.8805
327 PAF 0.8805
328 FK8 0.8803
329 SAL 0.8803
330 23W 0.8800
331 7MU 0.8799
332 DHY 0.8799
333 AHN 0.8795
334 PRY 0.8793
335 4LR 0.8792
336 PCA 0.8792
337 DGY 0.8791
338 9RW 0.8789
339 1KA 0.8786
340 PY7 0.8786
341 5AC 0.8785
342 URS 0.8784
343 NXA 0.8784
344 HX2 0.8781
345 QSC 0.8777
346 H95 0.8775
347 SGL 0.8774
348 HYA 0.8773
349 SS1 0.8772
350 SC2 0.8769
351 DEE 0.8768
352 60P 0.8767
353 2PG 0.8766
354 OSE 0.8765
355 HIO 0.8765
356 AS3 0.8764
357 BE2 0.8764
358 4JM 0.8762
359 KP6 0.8760
360 FSG 0.8760
361 TIH 0.8758
362 GAG 0.8758
363 9X6 0.8757
364 SKG 0.8754
365 4XR 0.8753
366 3YP 0.8753
367 RTK 0.8752
368 FPI 0.8750
369 R1X 0.8750
370 AC0 0.8748
371 A3B 0.8747
372 1CO 0.8747
373 T9G 0.8746
374 3PY 0.8745
375 GPJ 0.8744
376 AHB 0.8741
377 EDG 0.8740
378 282 0.8739
379 COM 0.8738
380 2FT 0.8736
381 DCL 0.8734
382 PMB 0.8734
383 AT3 0.8732
384 AFS 0.8731
385 EV0 0.8729
386 M4T 0.8729
387 URO 0.8729
388 PMF 0.8729
389 JZ3 0.8728
390 GRO 0.8727
391 53C 0.8727
392 MEQ 0.8727
393 DTL 0.8723
394 2RA 0.8723
395 MLZ 0.8722
396 SHA 0.8722
397 HMH 0.8722
398 1AB 0.8720
399 NTN 0.8720
400 PYF 0.8720
401 8EZ 0.8719
402 LYL 0.8718
403 DTU 0.8718
404 GP9 0.8717
405 X1S 0.8717
406 1GP 0.8716
407 LLQ 0.8716
408 RIB 0.8716
409 280 0.8715
410 ASC 0.8715
411 Z6J 0.8714
412 3PP 0.8713
413 ES6 0.8712
414 AJ3 0.8711
415 G4D 0.8711
416 SMN 0.8707
417 MZ0 0.8706
418 O8Y 0.8702
419 OEM 0.8702
420 PSE 0.8701
421 03W 0.8700
422 IT2 0.8698
423 HP6 0.8697
424 SYC 0.8696
425 IMR 0.8694
426 RMN 0.8694
427 HVQ 0.8691
428 DPJ 0.8689
429 3S5 0.8689
430 DOR 0.8686
431 DDW 0.8685
432 C2A 0.8683
433 PGH 0.8683
434 AKB 0.8682
435 B40 0.8677
436 VPR 0.8677
437 HPS 0.8677
438 QMP 0.8675
439 ORO 0.8674
440 GLY CYS 0.8674
441 ETM 0.8672
442 3AB 0.8670
443 CCD 0.8665
444 DHI 0.8664
445 SPA 0.8664
446 GPF 0.8664
447 NSP 0.8663
448 3AL 0.8661
449 PRS 0.8660
450 IVL 0.8659
451 3U4 0.8656
452 8OZ 0.8655
453 3C4 0.8653
454 173 0.8652
455 ACH 0.8650
456 GZL 0.8648
457 278 0.8648
458 LFC 0.8648
459 LDU 0.8647
460 VGL 0.8644
461 M3P 0.8642
462 4CS 0.8638
463 CXP 0.8635
464 SOL 0.8634
465 FUD 0.8632
466 MAH 0.8625
467 3QM 0.8624
468 KTA 0.8623
469 SER 0.8623
470 286 0.8622
471 CHH 0.8619
472 BVC 0.8615
473 TAG 0.8614
474 34V 0.8614
475 XSP 0.8610
476 J9N 0.8610
477 HIU 0.8605
478 2EZ 0.8604
479 DFB 0.8603
480 FUB 0.8600
481 PRZ 0.8599
482 DGJ 0.8598
483 VNJ 0.8598
484 ALO 0.8590
485 32O 0.8589
486 0OC 0.8588
487 H8N 0.8588
488 AOS 0.8582
489 IF7 0.8580
490 GLY PRO 0.8575
491 IP0 0.8574
492 OHJ 0.8570
493 HY3 0.8569
494 S0H 0.8568
495 0R0 0.8567
496 LPK 0.8567
497 FPK 0.8567
498 PSJ 0.8566
499 FA3 0.8561
500 IFL 0.8558
501 TMH 0.8558
502 ASO 0.8552
503 650 0.8544
504 TSS 0.8544
505 TAU 0.8541
506 PBE 0.8540
507 SOR 0.8539
508 CCE 0.8538
509 Q07 0.8531
510 CP 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Y9Q; Ligand: MED; 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: 1y9q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1Y9Q; Ligand: MED; 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: 1y9q.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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