Receptor
PDB id Resolution Class Description Source Keywords
2CIR 1.6 Å EC: 5.1.3.15 STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099C CODES F HEXOSE-6-PHOSPHATE MUTAROTASE. COMPLEX WITH GLUCOSE-6-PHOSP SACCHAROMYCES CEREVISIAE HYPOTHETICAL PROTEIN ISOMERASE
Ref.: STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099 FOR A D-HEXOSE-6-PHOSPHATE MUTAROTASE. J. BIOL. CHEM. V. 281 30175 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BG6 A:501;
Valid;
none;
Kd = 200 uM
260.136 C6 H13 O9 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CIR 1.6 Å EC: 5.1.3.15 STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099C CODES F HEXOSE-6-PHOSPHATE MUTAROTASE. COMPLEX WITH GLUCOSE-6-PHOSP SACCHAROMYCES CEREVISIAE HYPOTHETICAL PROTEIN ISOMERASE
Ref.: STRUCTURE-BASED FUNCTIONAL ANNOTATION: YEAST YMR099 FOR A D-HEXOSE-6-PHOSPHATE MUTAROTASE. J. BIOL. CHEM. V. 281 30175 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CIR Kd = 200 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 2CIS Kd = 0.985 mM TA6 C6 H13 O9 P C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CIR Kd = 200 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 2CIS Kd = 0.985 mM TA6 C6 H13 O9 P C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2CIR Kd = 200 uM BG6 C6 H13 O9 P C([C@@H]1[....
2 2CIS Kd = 0.985 mM TA6 C6 H13 O9 P C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BG6; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 M6P 1 1
2 M6D 1 1
3 A6P 1 1
4 BG6 1 1
5 BGP 1 1
6 G6P 1 1
7 RP5 0.8 0.902439
8 HSX 0.8 0.902439
9 ABF 0.8 0.902439
10 AHG 0.621622 0.795455
11 4R1 0.590909 0.829787
12 GLP 0.590909 0.829787
13 RF5 0.571429 0.8
14 50A 0.571429 0.8
15 BMX 0.55102 0.75
16 4QY 0.55102 0.75
17 16G 0.55102 0.75
18 EMZ 0.55 0.636364
19 GRF 0.547619 0.692308
20 NNG 0.530612 0.75
21 FDQ 0.511111 0.777778
22 G16 0.5 0.951219
23 PRP 0.5 0.880952
24 RI2 0.5 0.857143
25 D6G 0.468085 0.951219
26 GAL 0.461538 0.675
27 GIV 0.461538 0.675
28 GAL GAL 0.461538 0.675
29 BGC 0.461538 0.675
30 BGC GAL 0.461538 0.675
31 MAN 0.461538 0.675
32 WOO 0.461538 0.675
33 BMA 0.461538 0.675
34 GXL 0.461538 0.675
35 GLA 0.461538 0.675
36 GLC 0.461538 0.675
37 ALL 0.461538 0.675
38 GLC GLC 0.461538 0.675
39 N 0.444444 0.777778
40 PPC 0.442308 0.822222
41 BGC GLC GLC GLC GLC 0.433962 0.674419
42 BGC GLC GLC GLC GLC GLC 0.433962 0.674419
43 QIF 0.4 0.951219
Similar Ligands (3D)
Ligand no: 1; Ligand: BG6; Similar ligands found: 630
No: Ligand Similarity coefficient
1 BG6 MGF 0.9998
2 3LJ 0.9896
3 MGF G6P 0.9882
4 G6P MGF 0.9882
5 1QV 0.9872
6 PLP 0.9649
7 PLR 0.9608
8 PXP 0.9594
9 NPL 0.9586
10 PMP 0.9520
11 PLP PMP 0.9515
12 PZP 0.9515
13 N2M 0.9502
14 6HP 0.9423
15 5WN 0.9348
16 LIP 0.9339
17 SG2 0.9331
18 MP5 0.9309
19 TU0 0.9307
20 F5C 0.9305
21 AMR 0.9297
22 FER 0.9283
23 F1P 0.9279
24 F6P 0.9272
25 X04 0.9253
26 IOP 0.9246
27 5WM 0.9245
28 GJK 0.9245
29 KLV 0.9233
30 GT1 0.9221
31 V1T 0.9195
32 L21 0.9190
33 G1P 0.9181
34 P0P 0.9179
35 NPA 0.9158
36 CMU 0.9157
37 JP2 0.9156
38 QMS 0.9151
39 2JK 0.9151
40 9F8 0.9149
41 5OO 0.9140
42 2VQ 0.9135
43 DHC 0.9132
44 M3Q 0.9130
45 57O 0.9128
46 M1P 0.9125
47 F1X 0.9123
48 SYE 0.9118
49 IOS 0.9115
50 IPD 0.9114
51 AC2 0.9112
52 ZHA 0.9112
53 STT 0.9111
54 PTS 0.9109
55 TA6 0.9105
56 0SY 0.9101
57 N7I 0.9098
58 F52 0.9089
59 4FE 0.9088
60 K25 0.9087
61 SBK 0.9086
62 68A 0.9086
63 XFE 0.9085
64 2GQ 0.9083
65 XCG 0.9081
66 ZRL 0.9079
67 I59 0.9078
68 790 0.9078
69 FWD 0.9072
70 FF2 0.9071
71 H35 0.9057
72 8MP 0.9056
73 3D8 0.9053
74 P80 0.9053
75 KTW 0.9052
76 ZEC 0.9051
77 6Q3 0.9049
78 ARP 0.9048
79 2LT 0.9048
80 ZRK 0.9043
81 YF3 0.9041
82 NQH 0.9039
83 DXK 0.9036
84 TMG 0.9034
85 ZIP 0.9032
86 HPT 0.9031
87 1VQ 0.9031
88 HBI 0.9026
89 4Z9 0.9025
90 RGG 0.9023
91 Q5M 0.9023
92 T6Z 0.9023
93 H4B 0.9021
94 TLG 0.9019
95 3DT 0.9019
96 5ER 0.9017
97 TRP 0.9017
98 8VR 0.9017
99 CWD 0.9014
100 MXD 0.9012
101 BWD 0.9010
102 GA2 0.9010
103 BDI 0.9009
104 I2E 0.9008
105 YO5 0.9008
106 F6R 0.9008
107 IL5 0.9007
108 ZZ2 0.9006
109 8NX 0.9005
110 WA2 0.9001
111 9BF 0.8999
112 X0T 0.8999
113 D9Z 0.8999
114 NTF 0.8997
115 R5P 0.8996
116 3GX 0.8996
117 SXX 0.8996
118 3WJ 0.8995
119 F40 0.8995
120 GO8 0.8995
121 3Y7 0.8994
122 5NN 0.8994
123 NW1 0.8993
124 I4D 0.8993
125 IAC 0.8993
126 54X 0.8993
127 EBQ 0.8992
128 8W9 0.8992
129 HC4 0.8990
130 61M 0.8986
131 O2Y 0.8985
132 CFA 0.8984
133 ITW 0.8981
134 CHQ 0.8981
135 CTE 0.8981
136 ZON 0.8979
137 MD6 0.8979
138 6DP 0.8977
139 EXR 0.8977
140 C4E 0.8975
141 NBV 0.8974
142 GC2 0.8974
143 CIY 0.8972
144 2FX 0.8972
145 MQB 0.8971
146 5WS 0.8970
147 5E5 0.8969
148 A5P 0.8969
149 CCV 0.8969
150 GFP 0.8968
151 FUZ 0.8967
152 JV4 0.8966
153 XYP XIF 0.8965
154 XIF XYP 0.8965
155 6ZW 0.8965
156 GPM 0.8964
157 EXD 0.8963
158 4WF 0.8961
159 EGR 0.8959
160 X1P 0.8958
161 HBO 0.8958
162 KYN 0.8957
163 GZV 0.8956
164 6J5 0.8956
165 STV 0.8955
166 EYV 0.8955
167 QUB 0.8952
168 IWD 0.8952
169 DTR 0.8951
170 9E3 0.8950
171 DTE 0.8949
172 0FR 0.8945
173 GI1 0.8945
174 3D3 0.8944
175 7I2 0.8943
176 C9M 0.8942
177 MPP 0.8941
178 96Z 0.8941
179 UQ1 0.8941
180 GL1 0.8940
181 8U3 0.8939
182 3VX 0.8937
183 APS 0.8936
184 CLU 0.8935
185 GP1 0.8934
186 IYR 0.8934
187 GRX 0.8933
188 NIY 0.8932
189 LTN 0.8932
190 GB4 0.8929
191 ALX 0.8928
192 MBP 0.8927
193 ALE 0.8927
194 4GP 0.8926
195 B4O 0.8925
196 P4L 0.8924
197 PIQ 0.8923
198 GI3 0.8923
199 JVA 0.8923
200 YE7 0.8920
201 M02 0.8919
202 B61 0.8919
203 363 0.8918
204 GO2 0.8918
205 M7P 0.8915
206 GXG 0.8914
207 C0W 0.8913
208 3IB 0.8912
209 TSR 0.8911
210 TZP 0.8911
211 B41 0.8910
212 DY5 0.8909
213 ONZ 0.8909
214 8Y7 0.8908
215 CH8 0.8908
216 DAH 0.8907
217 QIV 0.8906
218 KWB 0.8906
219 B5A 0.8906
220 5WT 0.8905
221 7MX 0.8904
222 3IL 0.8904
223 ALN 0.8902
224 JF2 0.8902
225 EYA 0.8901
226 MMS 0.8901
227 FT6 0.8900
228 55D 0.8899
229 PVQ 0.8898
230 78Y 0.8898
231 ZEZ 0.8894
232 2K8 0.8893
233 P7Y 0.8891
234 ETV 0.8890
235 ZYQ 0.8889
236 FPL 0.8888
237 78U 0.8887
238 3B4 0.8885
239 EUH 0.8884
240 MJ5 0.8884
241 S8G 0.8884
242 NGS 0.8884
243 K3Q 0.8884
244 2KU 0.8884
245 3RI 0.8883
246 A1Y 0.8883
247 OUB 0.8882
248 PVK 0.8882
249 DER 0.8881
250 E9S 0.8880
251 YTX 0.8880
252 M5H 0.8879
253 F34 0.8878
254 TB8 0.8877
255 ESI 0.8877
256 5V7 0.8875
257 DG2 0.8874
258 EV2 0.8873
259 LP8 0.8870
260 HA6 0.8867
261 A4V 0.8866
262 NLA 0.8865
263 NAG 0.8863
264 EVF 0.8862
265 QH3 0.8861
266 3AK 0.8860
267 BIO 0.8860
268 0FK 0.8859
269 4OG 0.8857
270 CGW 0.8857
271 LJ4 0.8856
272 D1Y 0.8856
273 2HC 0.8855
274 LEU PRO 0.8855
275 5RP 0.8855
276 X48 0.8855
277 LOT 0.8854
278 NCV 0.8854
279 EYY 0.8853
280 MNP 0.8853
281 5P3 0.8852
282 AX3 0.8852
283 YOF 0.8851
284 PYU 0.8851
285 9GP 0.8850
286 EUE 0.8850
287 NHT 0.8848
288 CR1 0.8847
289 N91 0.8847
290 MUX 0.8846
291 EXL 0.8845
292 JYW 0.8844
293 Y3L 0.8844
294 BGU 0.8844
295 5OF 0.8842
296 67Y 0.8842
297 EYM 0.8842
298 P81 0.8841
299 9KH 0.8840
300 B21 0.8840
301 OSB 0.8839
302 8G6 0.8838
303 GI4 0.8836
304 BQ2 0.8836
305 AGP 0.8835
306 LJ3 0.8835
307 6GP 0.8835
308 XQI 0.8833
309 GL6 0.8832
310 DBS 0.8831
311 VM1 0.8830
312 CL9 0.8829
313 CPW 0.8826
314 CX4 0.8826
315 BPY 0.8825
316 DHY 0.8825
317 505 0.8825
318 IBC 0.8823
319 BB4 0.8821
320 SJK 0.8821
321 MUR 0.8819
322 CUH 0.8819
323 7AP 0.8819
324 NB1 0.8818
325 B23 0.8818
326 5GT 0.8817
327 GXD 0.8815
328 78P 0.8815
329 1BW 0.8814
330 SNY 0.8814
331 657 0.8811
332 8XL 0.8810
333 MTS 0.8809
334 22L 0.8808
335 0OK 0.8806
336 M78 0.8806
337 RP3 0.8806
338 UAY 0.8805
339 P2L 0.8803
340 56N 0.8803
341 TNX 0.8803
342 CXH 0.8802
343 B2E 0.8801
344 AAN 0.8801
345 4NS 0.8801
346 JOV 0.8800
347 ZEA 0.8799
348 EYJ 0.8799
349 JYT 0.8798
350 4AB 0.8798
351 HWD 0.8798
352 96R 0.8798
353 6J9 0.8796
354 4Z1 0.8796
355 S7G 0.8795
356 PE2 0.8795
357 AZC 0.8794
358 F06 0.8794
359 S0G 0.8794
360 JR2 0.8792
361 MQG 0.8790
362 7L4 0.8790
363 JYK 0.8790
364 NFM 0.8790
365 LL1 0.8789
366 1Q4 0.8788
367 9B3 0.8786
368 TL6 0.8786
369 TOH 0.8786
370 ZIQ 0.8785
371 X2M 0.8784
372 MFZ 0.8784
373 3C4 0.8777
374 FNA 0.8776
375 LR2 0.8776
376 RVE 0.8774
377 2UD 0.8774
378 5JT 0.8773
379 3M8 0.8773
380 C9E 0.8772
381 3WO 0.8772
382 3WN 0.8772
383 GZ2 0.8772
384 CC5 0.8771
385 IBM 0.8771
386 3SU 0.8770
387 L3L 0.8770
388 HVE 0.8770
389 GNG 0.8766
390 STZ 0.8765
391 YX1 0.8765
392 4BX 0.8764
393 MPU 0.8763
394 RSV 0.8763
395 MUK 0.8762
396 1QP 0.8762
397 BY5 0.8761
398 KG1 0.8760
399 0J5 0.8759
400 5AD 0.8759
401 2QU 0.8759
402 BHS 0.8757
403 A73 0.8756
404 THM 0.8755
405 6TJ 0.8754
406 NEU 0.8754
407 9UL 0.8752
408 39Z 0.8751
409 ZME 0.8750
410 IPT 0.8749
411 NDG 0.8747
412 H2B 0.8746
413 0DF 0.8746
414 NYJ 0.8746
415 3D1 0.8745
416 EY7 0.8745
417 5B2 0.8744
418 M01 0.8743
419 BGN 0.8742
420 92O 0.8742
421 52F 0.8742
422 2JX 0.8742
423 NVU 0.8742
424 NWD 0.8741
425 EVO 0.8741
426 DX5 0.8740
427 KP2 0.8740
428 7ZL 0.8739
429 B86 0.8739
430 AJD 0.8738
431 JXK 0.8737
432 BP7 0.8737
433 0DN 0.8736
434 BNX 0.8736
435 PA5 0.8735
436 DI6 0.8733
437 DDU 0.8731
438 5TY 0.8730
439 JY2 0.8729
440 M3W 0.8729
441 NAL 0.8728
442 NBG 0.8728
443 KF5 0.8727
444 NOK 0.8726
445 N88 0.8725
446 OX2 0.8724
447 LQG 0.8721
448 JTA 0.8721
449 3EB 0.8720
450 LDP 0.8720
451 PW1 0.8719
452 CDY 0.8718
453 0OP 0.8716
454 1V4 0.8716
455 PMM 0.8716
456 C82 0.8713
457 S7P 0.8712
458 7PJ 0.8711
459 KYA 0.8711
460 NLQ 0.8709
461 2QV 0.8707
462 TOM 0.8706
463 SLY 0.8705
464 TLM 0.8702
465 51Y 0.8701
466 SRO 0.8701
467 9JT 0.8701
468 AZY 0.8700
469 LSQ 0.8700
470 A6H 0.8699
471 ASE 0.8696
472 JYE 0.8695
473 TCA 0.8693
474 HFT 0.8693
475 HHV 0.8692
476 4MB 0.8692
477 MDR 0.8691
478 M3F 0.8691
479 NFZ 0.8688
480 RKV 0.8688
481 SSY 0.8688
482 KED 0.8687
483 FYR 0.8687
484 3L1 0.8686
485 NEO 0.8685
486 1V3 0.8685
487 Z25 0.8684
488 1A7 0.8683
489 977 0.8683
490 GC3 0.8683
491 ET0 0.8683
492 YIH 0.8683
493 5O5 0.8683
494 Q9T 0.8682
495 AVX 0.8682
496 SKF 0.8681
497 6DQ 0.8680
498 14W 0.8680
499 57D 0.8680
500 0UL 0.8680
501 BIE 0.8679
502 VT3 0.8679
503 12R 0.8678
504 2FD 0.8678
505 K37 0.8676
506 WLH 0.8674
507 RNK 0.8674
508 TZM 0.8674
509 S0W 0.8674
510 5SP 0.8673
511 MCY 0.8673
512 JXT 0.8672
513 K82 0.8670
514 ZYV 0.8670
515 3JC 0.8670
516 ZSP 0.8669
517 EMU 0.8667
518 HPP 0.8665
519 CDJ 0.8665
520 CUT 0.8665
521 GAT 0.8664
522 22T 0.8663
523 QME 0.8661
524 VYM 0.8661
525 28S 0.8661
526 5WU 0.8660
527 AHC 0.8660
528 4CN 0.8659
529 4TP 0.8659
530 7ZC 0.8658
531 4FF 0.8657
532 89J 0.8657
533 4KR 0.8656
534 TYR 0.8652
535 TMC 0.8651
536 QR2 0.8651
537 Q9P 0.8650
538 7EH 0.8650
539 EQA 0.8649
540 K68 0.8647
541 E35 0.8646
542 MIL 0.8646
543 YIP 0.8645
544 ID2 0.8642
545 AOY 0.8642
546 5TO 0.8641
547 38E 0.8640
548 ATX 0.8638
549 B0K 0.8637
550 AKD 0.8637
551 TSS 0.8637
552 DT7 0.8636
553 JCZ 0.8636
554 CSN 0.8631
555 MW5 0.8631
556 5E4 0.8629
557 MFR 0.8629
558 5F5 0.8627
559 3IP 0.8625
560 833 0.8625
561 LWS 0.8625
562 XRS 0.8624
563 5BT 0.8624
564 8DA 0.8622
565 3JL 0.8621
566 2L2 0.8621
567 FY8 0.8619
568 Q0K 0.8618
569 H4E 0.8617
570 XEN 0.8617
571 AVA 0.8616
572 HWH 0.8616
573 FTV 0.8616
574 1FE 0.8614
575 4NR 0.8613
576 ANC 0.8613
577 6QF 0.8613
578 CBE 0.8612
579 PNP 0.8610
580 LLT 0.8609
581 YIE 0.8608
582 LVD 0.8607
583 M9N 0.8607
584 5TZ 0.8606
585 0XR 0.8604
586 1PS 0.8603
587 H7Y 0.8598
588 E9P 0.8597
589 AP6 0.8595
590 26C 0.8594
591 S3C 0.8594
592 5FL 0.8593
593 CX6 0.8592
594 R1P 0.8590
595 8RK 0.8589
596 848 0.8589
597 W8G 0.8589
598 LI7 0.8588
599 IS2 0.8588
600 F90 0.8585
601 GB5 0.8584
602 3WL 0.8584
603 JHY 0.8583
604 2DL 0.8582
605 5F8 0.8580
606 4GU 0.8576
607 0QW 0.8575
608 6C5 0.8575
609 E7R 0.8574
610 EOL 0.8574
611 AHU 0.8572
612 BHM 0.8572
613 S0I 0.8571
614 HXY 0.8571
615 N1E 0.8567
616 W8L 0.8565
617 BZM 0.8565
618 NKI 0.8565
619 2M8 0.8564
620 3WK 0.8552
621 4F8 0.8545
622 H2W 0.8544
623 ADN 0.8541
624 DBQ 0.8540
625 16Z 0.8535
626 289 0.8532
627 E9L 0.8531
628 JTF 0.8523
629 BSA 0.8521
630 DK1 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CIR; Ligand: BG6; 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: 2cir.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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