Receptor
PDB id Resolution Class Description Source Keywords
3PH4 2.07 Å EC: 5.3.1.6 CLOSTRIDIUM THERMOCELLUM RIBOSE-5-PHOSPHATE ISOMERASE B WITH CLOSTRIDIUM THERMOCELLUM ALPHA-BETA-ALPHA SANDWICH FOLD ISOMERASE
Ref.: CRYSTAL STRUCTURE OF CLOSTRIDIUM THERMOCELLUM RIBOSE-5-PHOSPHATE ISOMERASE B REVEALS PROPERTIES C FOR FAST ENZYME KINETICS. APPL.MICROBIOL.BIOTECHNOL. V. 90 517 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AOS A:1655;
B:1655;
 Valid;
Valid;
 none;
none;
 submit data
180.156 C6 H12 O6 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3PH4 2.07 Å EC: 5.3.1.6 CLOSTRIDIUM THERMOCELLUM RIBOSE-5-PHOSPHATE ISOMERASE B WITH CLOSTRIDIUM THERMOCELLUM ALPHA-BETA-ALPHA SANDWICH FOLD ISOMERASE
Ref.: CRYSTAL STRUCTURE OF CLOSTRIDIUM THERMOCELLUM RIBOSE-5-PHOSPHATE ISOMERASE B REVEALS PROPERTIES C FOR FAST ENZYME KINETICS. APPL.MICROBIOL.BIOTECHNOL. V. 90 517 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3PH3 - RB5 C5 H10 O5 C([C@H]([C....
2 3PH4 - AOS C6 H12 O6 C([C@H]([C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 3PH3 - RB5 C5 H10 O5 C([C@H]([C....
2 3PH4 - AOS C6 H12 O6 C([C@H]([C....
3 3HEE - R5P C5 H11 O8 P C(C(C(C(C=....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3PH3 - RB5 C5 H10 O5 C([C@H]([C....
2 3PH4 - AOS C6 H12 O6 C([C@H]([C....
3 2VVQ - R10 C5 H11 O9 P C([C@H]([C....
4 2VVO ic50 = 6.3 mM A6P C6 H13 O9 P C([C@@H]1[....
5 2VVP - R52 C5 H11 O8 P C([C@H]([C....
6 2BES Ki = 0.057 mM RES C4 H10 N O8 P C([C@H]([C....
7 2BET Ki = 1.7 mM DEZ C4 H9 O8 P C([C@H]([C....
8 3HEE - R5P C5 H11 O8 P C(C(C(C(C=....
9 3K8C - RES C4 H10 N O8 P C([C@H]([C....
10 3K7S - R52 C5 H11 O8 P C([C@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: AOS; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 3BU 1 1
2 GLO 1 1
3 DNO 1 1
4 AOS 1 1
5 XLS 0.62963 1
6 ROR 0.62963 1
7 RB5 0.62963 1
8 SOR 0.565217 0.909091
9 MTL 0.565217 0.909091
10 MN9 0.4 0.636364
11 RNT 0.4 0.909091
12 FOC 0.4 0.909091
Similar Ligands (3D)
Ligand no: 1; Ligand: AOS; Similar ligands found: 573
No: Ligand Similarity coefficient
1 PSJ 1.0000
2 LPK 0.9548
3 PSV 0.9470
4 FUD 0.9434
5 TAG 0.9433
6 RNS 0.9336
7 SDD 0.9283
8 SRT 0.9264
9 LLH 0.9256
10 RBL 0.9256
11 SOL 0.9246
12 AC6 0.9237
13 7MU 0.9236
14 SF6 0.9229
15 XYL 0.9221
16 RB0 0.9221
17 TLA 0.9208
18 069 0.9195
19 6JN 0.9190
20 AH8 0.9182
21 GLU 0.9180
22 2FY 0.9165
23 GCO 0.9164
24 3PG 0.9161
25 AKG 0.9161
26 5XB 0.9153
27 KDG 0.9152
28 3DM 0.9150
29 DGL 0.9146
30 2IT 0.9146
31 AL0 0.9132
32 A29 0.9132
33 EHM 0.9128
34 LNR 0.9124
35 PPY 0.9123
36 LFC 0.9123
37 A3M 0.9114
38 HIO 0.9106
39 EUG 0.9106
40 NF3 0.9102
41 B3U 0.9102
42 GLN 0.9099
43 6LW 0.9097
44 LDP 0.9097
45 HL5 0.9096
46 PDC 0.9095
47 8EW 0.9094
48 L99 0.9092
49 K7M 0.9091
50 KBB 0.9091
51 ASC 0.9088
52 DA4 0.9087
53 7BC 0.9085
54 HQJ 0.9084
55 OMD 0.9081
56 FIX 0.9074
57 97T 0.9074
58 JDN 0.9074
59 BHO 0.9072
60 FOM 0.9067
61 ICB 0.9066
62 5DI 0.9066
63 HMS 0.9066
64 3LR 0.9066
65 OHP 0.9062
66 1A7 0.9061
67 RAT 0.9060
68 PEP 0.9060
69 XUL 0.9058
70 ZGL 0.9056
71 DHB 0.9051
72 MCO 0.9048
73 SLC 0.9046
74 DBH 0.9042
75 G3P 0.9041
76 G3H 0.9041
77 HIS 0.9040
78 23J 0.9040
79 TEO 0.9039
80 X8Z 0.9039
81 PFL 0.9037
82 J9T 0.9033
83 0F9 0.9032
84 51R 0.9032
85 OAA 0.9026
86 EYK 0.9025
87 5NI 0.9024
88 RJY 0.9023
89 C2Y 0.9023
90 ISZ 0.9022
91 HHH 0.9021
92 LRH 0.9020
93 R20 0.9018
94 E1P 0.9017
95 SYM 0.9016
96 ISD 0.9016
97 FA1 0.9015
98 RMN 0.9014
99 MLT 0.9013
100 GAB 0.9012
101 TT4 0.9011
102 15N 0.9010
103 Q07 0.9008
104 CFA 0.9007
105 P9P 0.9007
106 MNN 0.9007
107 KDF 0.9006
108 9J3 0.9004
109 BCU 0.9000
110 6FZ 0.9000
111 7N0 0.8999
112 GAE 0.8998
113 0JD 0.8997
114 449 0.8991
115 JB8 0.8989
116 13P 0.8988
117 MXN 0.8985
118 42J 0.8985
119 2AL 0.8983
120 3YP 0.8982
121 4VY 0.8982
122 HA5 0.8982
123 REL 0.8981
124 2CO 0.8980
125 DIG 0.8979
126 FBM 0.8977
127 QDK 0.8977
128 MEV 0.8976
129 A7N 0.8975
130 4HM 0.8972
131 SEP 0.8972
132 GTL 0.8971
133 GZL 0.8971
134 EPR 0.8971
135 ASP 0.8970
136 VXX 0.8970
137 DHK 0.8968
138 HCI 0.8966
139 264 0.8966
140 AHB 0.8965
141 2FT 0.8964
142 3NT 0.8964
143 2LY 0.8963
144 3HB 0.8962
145 2AS 0.8961
146 MWP 0.8961
147 L14 0.8961
148 44V 0.8960
149 41K 0.8956
150 GAF 0.8956
151 OGA 0.8955
152 DHI 0.8953
153 MAH 0.8951
154 K6V 0.8951
155 VNL 0.8948
156 BNF 0.8947
157 CS2 0.8945
158 F31 0.8944
159 PZI 0.8944
160 ASO 0.8942
161 I2M 0.8941
162 G8M 0.8941
163 X0V 0.8940
164 45L 0.8940
165 NK1 0.8939
166 K6H 0.8939
167 3HA 0.8939
168 L5V 0.8937
169 1SA 0.8936
170 GTQ 0.8935
171 W81 0.8934
172 O45 0.8934
173 5FX 0.8934
174 GLY ALA 0.8933
175 TPO 0.8932
176 GLC 0.8931
177 MAN 0.8930
178 I38 0.8929
179 GGL 0.8926
180 92K 0.8924
181 ALA ALA 0.8924
182 9SE 0.8924
183 TAR 0.8924
184 3MF 0.8921
185 SHA 0.8921
186 DAL DAL 0.8920
187 3M0 0.8919
188 KMH 0.8919
189 8GL 0.8919
190 SKM 0.8916
191 0OC 0.8915
192 XCZ 0.8914
193 CRN 0.8913
194 PHE 0.8911
195 PO6 0.8910
196 3OC 0.8910
197 3C4 0.8910
198 9TW 0.8910
199 1DJ 0.8908
200 SAF 0.8908
201 C5A 0.8908
202 8SZ 0.8908
203 MUC 0.8908
204 95Z 0.8908
205 DAS 0.8907
206 APG 0.8907
207 MD0 0.8906
208 DBX 0.8906
209 61M 0.8904
210 E4P 0.8904
211 DPN 0.8903
212 1H1 0.8902
213 ASN 0.8901
214 HNK 0.8900
215 B0D 0.8899
216 BDF 0.8899
217 PGH 0.8898
218 MEQ 0.8896
219 OW7 0.8896
220 GJZ 0.8895
221 SOE 0.8895
222 5HY 0.8895
223 DII 0.8895
224 HDL 0.8893
225 SJ5 0.8891
226 H4E 0.8891
227 NFA 0.8889
228 IPB 0.8888
229 HL4 0.8887
230 JTH 0.8886
231 3F0 0.8886
232 NCT 0.8885
233 A13 0.8884
234 IPM 0.8882
235 F9P 0.8880
236 PRZ 0.8880
237 0LH 0.8880
238 CIT 0.8879
239 FA3 0.8879
240 HQ9 0.8878
241 4FH 0.8878
242 R67 0.8877
243 DZA 0.8877
244 EDR 0.8876
245 GTK 0.8875
246 129 0.8874
247 GLR 0.8872
248 NOJ 0.8871
249 56D 0.8871
250 OKG 0.8870
251 1GP 0.8869
252 EEL 0.8869
253 GLA 0.8867
254 GOJ 0.8867
255 LNO 0.8861
256 7QS 0.8861
257 N9J 0.8860
258 DGN 0.8860
259 HYA 0.8860
260 ZZZ 0.8854
261 ONR 0.8854
262 DHS 0.8852
263 ORN 0.8852
264 TSS 0.8849
265 HJH 0.8848
266 SKG 0.8847
267 AHR 0.8847
268 FEH 0.8847
269 GLY GLY 0.8846
270 J9Q 0.8846
271 G4D 0.8845
272 S24 0.8845
273 RUJ 0.8845
274 P22 0.8844
275 BHH 0.8844
276 B09 0.8843
277 FQI 0.8842
278 COI 0.8842
279 SF9 0.8842
280 32O 0.8842
281 DIR 0.8841
282 D3G 0.8841
283 R2P 0.8840
284 ADA 0.8839
285 PQK 0.8838
286 A09 0.8838
287 DEZ 0.8838
288 94B 0.8835
289 NLE 0.8835
290 3HG 0.8833
291 6M4 0.8831
292 M72 0.8831
293 MAJ 0.8830
294 DGJ 0.8829
295 IXW 0.8828
296 SKJ 0.8828
297 AZF 0.8827
298 NYL 0.8827
299 GBN 0.8826
300 XIZ 0.8826
301 ONH 0.8825
302 2HG 0.8825
303 53C 0.8825
304 DHY 0.8824
305 3R9 0.8822
306 HBU 0.8820
307 HHI 0.8820
308 CXP 0.8820
309 2RH 0.8819
310 XYP 0.8818
311 KOJ 0.8817
312 FBW 0.8815
313 GDE 0.8815
314 ORO 0.8814
315 DOR 0.8812
316 LYL 0.8812
317 EOU 0.8812
318 HHA 0.8811
319 DJN 0.8811
320 GAL 0.8809
321 52C 0.8808
322 N4B 0.8807
323 EKZ 0.8807
324 2A9 0.8807
325 N8P 0.8806
326 8S0 0.8805
327 IFL 0.8804
328 KTA 0.8802
329 BGC 0.8801
330 J0Z 0.8801
331 URQ 0.8798
332 LFR 0.8798
333 CH9 0.8797
334 KMT 0.8797
335 DMJ 0.8797
336 XYH 0.8796
337 2LP 0.8795
338 CYX 0.8794
339 LGT 0.8792
340 8XL 0.8791
341 SPV 0.8789
342 R1P 0.8789
343 FK8 0.8789
344 ONL 0.8788
345 MNM 0.8788
346 NFM 0.8787
347 ITN 0.8786
348 3S5 0.8785
349 GZ3 0.8783
350 ILE 0.8782
351 QUS 0.8778
352 DLT 0.8778
353 O2A 0.8777
354 7OD 0.8775
355 4CS 0.8775
356 46P 0.8774
357 FE DB1 0.8773
358 R9M 0.8773
359 1P3 0.8773
360 GLF 0.8771
361 EV0 0.8771
362 T9G 0.8771
363 MET 0.8771
364 263 0.8768
365 OXZ 0.8767
366 2F6 0.8763
367 7Q1 0.8763
368 FSG 0.8761
369 RUU 0.8760
370 AS3 0.8760
371 XXG 0.8759
372 D1X 0.8759
373 DXG 0.8759
374 I1E 0.8758
375 268 0.8757
376 ZB1 0.8756
377 S2P 0.8756
378 E35 0.8754
379 149 0.8753
380 3SL 0.8753
381 3CR 0.8752
382 WCE 0.8749
383 OOG 0.8748
384 PPR 0.8748
385 5RP 0.8748
386 3HP 0.8746
387 M6H 0.8745
388 3V4 0.8743
389 SR1 0.8742
390 AFR 0.8741
391 GP9 0.8739
392 CCB 0.8738
393 IFM 0.8736
394 JRB 0.8735
395 98J 0.8735
396 SHI 0.8732
397 AX3 0.8732
398 P80 0.8731
399 1U6 0.8730
400 M74 0.8729
401 AEH 0.8728
402 NSG 0.8723
403 6TZ 0.8723
404 0A9 0.8723
405 S2G 0.8722
406 A5P 0.8721
407 N2Z 0.8721
408 GYE 0.8720
409 ICT 0.8720
410 TZL 0.8720
411 TPA 0.8720
412 EOL 0.8719
413 PAF 0.8719
414 LTL 0.8718
415 2OR 0.8718
416 HFA 0.8716
417 2H5 0.8715
418 OAF 0.8715
419 DEE 0.8715
420 3PO 0.8714
421 KPL 0.8714
422 4XV 0.8713
423 2FG 0.8712
424 MZT 0.8712
425 3MV 0.8712
426 YIO 0.8712
427 R9S 0.8712
428 AMG 0.8711
429 CXF 0.8710
430 9ON 0.8709
431 AG2 0.8707
432 LSA 0.8706
433 RA7 0.8706
434 7MW 0.8705
435 BMA 0.8701
436 4P0 0.8701
437 329 0.8701
438 2ED 0.8699
439 GLY PRO 0.8698
440 4RW 0.8698
441 CUW 0.8697
442 GRQ 0.8696
443 GTR 0.8695
444 IFG 0.8694
445 49F 0.8694
446 PCS 0.8692
447 AFS 0.8691
448 TIH 0.8691
449 BHU 0.8690
450 DMV 0.8690
451 AHN 0.8689
452 MBG 0.8689
453 7UC 0.8687
454 GNL 0.8687
455 OHJ 0.8686
456 P7Y 0.8686
457 HGA 0.8685
458 293 0.8683
459 URP 0.8683
460 OEM 0.8681
461 DYT 0.8681
462 FLC 0.8680
463 258 0.8680
464 1GN 0.8679
465 HA7 0.8679
466 AVJ 0.8677
467 15L 0.8677
468 UNA 0.8675
469 SYG 0.8675
470 SSB 0.8674
471 XXP 0.8674
472 1QP 0.8674
473 GCB 0.8666
474 MJ2 0.8666
475 FF3 0.8665
476 QIC 0.8665
477 FRU 0.8663
478 HIC 0.8661
479 5XA 0.8660
480 DZX 0.8660
481 9PY 0.8660
482 PA1 0.8659
483 3QM 0.8659
484 LYN 0.8658
485 269 0.8658
486 DQA 0.8658
487 EGR 0.8658
488 B40 0.8658
489 X6X 0.8656
490 M44 0.8655
491 Z5P 0.8655
492 GVM 0.8654
493 XQI 0.8653
494 4XS 0.8652
495 3C7 0.8652
496 HMQ 0.8650
497 PRA 0.8650
498 FBU 0.8648
499 H7Y 0.8648
500 FP1 0.8648
501 HPV 0.8646
502 1CO 0.8646
503 KP6 0.8642
504 WOO 0.8641
505 BTM 0.8640
506 JZ4 0.8639
507 34D 0.8639
508 FUL 0.8638
509 AW5 0.8638
510 G3F 0.8637
511 GLL 0.8634
512 DER 0.8633
513 MLE 0.8633
514 4A5 0.8632
515 AVI 0.8631
516 MMA 0.8631
517 4ZD 0.8630
518 NLP 0.8629
519 PRY 0.8629
520 PSE 0.8626
521 64Z 0.8625
522 CMS 0.8625
523 THE 0.8624
524 ACH 0.8622
525 BSX 0.8622
526 B85 0.8619
527 SIF 0.8619
528 NGO 0.8619
529 2PG 0.8619
530 0VT 0.8616
531 NXA 0.8611
532 RES 0.8609
533 1AL 0.8608
534 P4B 0.8608
535 ATX 0.8604
536 8K2 0.8602
537 ENL 0.8596
538 IOM 0.8596
539 AMQ 0.8595
540 E79 0.8588
541 Q06 0.8587
542 NLQ 0.8586
543 4M4 0.8584
544 Q9Z 0.8583
545 HG3 0.8582
546 MED 0.8582
547 289 0.8581
548 F06 0.8580
549 RAM 0.8580
550 O7U 0.8579
551 MVH 0.8578
552 TZE 0.8578
553 B2J 0.8577
554 RIB 0.8573
555 EMZ 0.8572
556 ENV 0.8571
557 SSC 0.8570
558 MZB 0.8564
559 H76 0.8563
560 ZBT 0.8561
561 LGC 0.8561
562 RUY 0.8559
563 XBT 0.8554
564 N3W 0.8552
565 DPF 0.8552
566 RIP 0.8546
567 B2Y 0.8539
568 XYS 0.8537
569 1SV 0.8536
570 14W 0.8531
571 NTU 0.8531
572 CNL 0.8525
573 54D 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3PH4; Ligand: AOS; 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: 3ph4.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3PH4; Ligand: AOS; 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: 3ph4.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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