Receptor
PDB id Resolution Class Description Source Keywords
2EXJ 2.2 Å EC: 3.2.1.37 STRUCTURE OF THE FAMILY43 BETA-XYLOSIDASE D128G MUTANT FROM GEOBACILLUS STEAROTHERMOPHILUS IN COMPLEX WITH XYLOBIOSE GEOBACILLUS STEAROTHERMOPHILUS GLYKOSIDASE HYDROLSASE XYLOSIDASE FAMILY43 XYLOSE HYDRO
Ref.: THE STRUCTURE OF AN INVERTING GH43 BETA-XYLOSIDASE GEOBACILLUS STEAROTHERMOPHILUS WITH ITS SUBSTRATE R THE ROLE OF THE THREE CATALYTIC RESIDUES. J.MOL.BIOL. V. 359 97 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:2001;
B:2002;
C:2003;
D:2004;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
GOL A:2016;
B:2017;
C:2018;
D:2019;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MES A:2013;
B:2014;
D:2015;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
XYS XYS F:1;
E:1;
G:1;
H:1;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
282.245 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2EXK 2.2 Å EC: 3.2.1.37 STRUCTURE OF THE FAMILY43 BETA-XYLOSIDASE E187G FROM GEOBACI STEAROTHERMOPHILUS IN COMPLEX WITH XYLOBIOSE GEOBACILLUS STEAROTHERMOPHILUS GLYKOSIDASE HYDROLSASE XYLOSIDASE FAMILY43 XYLOSE HYDRO
Ref.: THE STRUCTURE OF AN INVERTING GH43 BETA-XYLOSIDASE GEOBACILLUS STEAROTHERMOPHILUS WITH ITS SUBSTRATE R THE ROLE OF THE THREE CATALYTIC RESIDUES. J.MOL.BIOL. V. 359 97 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2EXJ - XYS XYS n/a n/a
2 2EXK - XYS XYS n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5ZQS - XYP XYP n/a n/a
2 5ZQX - XYP XYP n/a n/a
3 2EXJ - XYS XYS n/a n/a
4 2EXK - XYS XYS n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5Z5F - FUB C5 H10 O5 C([C@H]1[C....
2 5Z5I - FUB C5 H10 O5 C([C@H]1[C....
3 5Z5H - XYS C5 H10 O5 C1[C@H]([C....
4 5ZQS - XYP XYP n/a n/a
5 5ZQX - XYP XYP n/a n/a
6 5JOY - 6LW C5 H9 N O5 C([C@H]1[C....
7 5JOX Kd = 35 uM EDG C5 H11 N O3 C1[C@@H]([....
8 2EXJ - XYS XYS n/a n/a
9 2EXK - XYS XYS n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XYS XYS; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 XYS XYS 1 1
2 XYS XYS XYS 0.590909 0.969697
3 XYP XYP XYP XYP XYP 0.511111 0.939394
4 XYP XYP XYP XYP XYP XYP 0.511111 0.939394
5 XYP XYP XYP XYP XYP XYP XYP 0.511111 0.939394
Similar Ligands (3D)
Ligand no: 1; Ligand: XYS XYS; Similar ligands found: 673
No: Ligand Similarity coefficient
1 XYP XYP 1.0000
2 XYP XDN 0.9672
3 XDL XYP 0.9655
4 XYS XYP 0.9620
5 XDN XYP 0.9615
6 XIL 0.9611
7 XYS AZI XYS 0.9568
8 LOX XYP 0.9561
9 XIF XYP 0.9481
10 XYP XIF 0.9430
11 XYP XYS 0.9421
12 XYP XIM 0.9406
13 L2K 0.9332
14 NOC 0.9330
15 ARJ 0.9330
16 P2L 0.9326
17 6BK 0.9307
18 6H2 0.9291
19 NXB 0.9280
20 XYP AHR 0.9245
21 MMA XYP 0.9244
22 833 0.9242
23 7EH 0.9230
24 6WR 0.9212
25 MR5 0.9209
26 4CN 0.9205
27 9JT 0.9203
28 YUG 0.9202
29 2J5 0.9199
30 NKI 0.9185
31 3L1 0.9185
32 TCC 0.9184
33 MR4 0.9180
34 BMC 0.9173
35 5CK 0.9171
36 FB4 0.9166
37 2QV 0.9163
38 4GU 0.9160
39 9CE 0.9156
40 RNK 0.9152
41 5FD 0.9148
42 CX6 0.9146
43 TGW 0.9144
44 TCL 0.9143
45 WCU 0.9141
46 27M 0.9137
47 KHP 0.9136
48 1V8 0.9131
49 AGI 0.9120
50 1FL 0.9120
51 0X2 0.9113
52 8WB 0.9111
53 AVX 0.9111
54 FUC GAL 0.9109
55 IDZ 0.9109
56 848 0.9106
57 B5A 0.9103
58 EAT 0.9102
59 KUP 0.9101
60 G2V 0.9100
61 20D 0.9094
62 D8Y 0.9081
63 LR2 0.9081
64 FT2 0.9079
65 AJ4 0.9078
66 C4E 0.9074
67 7FZ 0.9073
68 Q11 0.9069
69 38E 0.9068
70 PIQ 0.9067
71 VIB 0.9066
72 5VU 0.9066
73 GJB 0.9065
74 FCW 0.9064
75 ZTW 0.9062
76 5AD 0.9062
77 FT1 0.9059
78 0OK 0.9056
79 F40 0.9053
80 EF2 0.9052
81 3CA 0.9049
82 1V1 0.9049
83 NOS 0.9049
84 1HP 0.9048
85 5S9 0.9048
86 0DF 0.9047
87 3F4 0.9045
88 DFL 0.9043
89 LU2 0.9041
90 AOY 0.9041
91 MHB 0.9039
92 HH6 0.9039
93 II4 0.9038
94 CX5 0.9034
95 397 0.9033
96 FT3 0.9032
97 U13 0.9030
98 F18 0.9029
99 97K 0.9029
100 ADN 0.9029
101 A73 0.9028
102 8OB 0.9025
103 DCN 0.9022
104 SZ5 0.9020
105 AX8 0.9018
106 5B2 0.9015
107 LVY 0.9015
108 8OE 0.9015
109 2JX 0.9013
110 25F 0.9013
111 5R9 0.9010
112 AD3 0.9010
113 2QU 0.9010
114 S0D 0.9009
115 5CD 0.9008
116 272 0.9004
117 LI4 0.9002
118 2L1 0.8999
119 QME 0.8997
120 NAR 0.8997
121 0SY 0.8996
122 7G2 0.8995
123 CBE 0.8991
124 Q2S 0.8991
125 ZRK 0.8991
126 I0D 0.8989
127 3D8 0.8988
128 RGK 0.8988
129 KW7 0.8987
130 C0H 0.8986
131 MJW 0.8984
132 JCZ 0.8978
133 NE2 0.8977
134 JE7 0.8976
135 28A 0.8974
136 15Q 0.8973
137 MR6 0.8973
138 F4U 0.8973
139 FPL 0.8972
140 AFX 0.8972
141 6DQ 0.8971
142 CC5 0.8970
143 3IP 0.8968
144 IW1 0.8967
145 MTA 0.8967
146 4EU 0.8966
147 Q92 0.8965
148 6QT 0.8964
149 NE1 0.8963
150 08C 0.8963
151 7G0 0.8961
152 4L2 0.8960
153 NYJ 0.8959
154 69K 0.8959
155 CUH 0.8959
156 ISX 0.8957
157 28E 0.8956
158 PCQ 0.8956
159 GAL FUC 0.8955
160 A63 0.8954
161 TVC 0.8950
162 EMU 0.8948
163 DBS 0.8948
164 FY8 0.8946
165 Y3J 0.8945
166 BBY 0.8945
167 5OR 0.8945
168 NW1 0.8941
169 4ZF 0.8940
170 WLH 0.8940
171 IMH 0.8940
172 5I5 0.8938
173 J47 0.8938
174 338 0.8936
175 FYR 0.8934
176 AJ6 0.8932
177 B1T 0.8932
178 1AJ 0.8929
179 5TU 0.8929
180 EES 0.8928
181 5F1 0.8927
182 LJ1 0.8927
183 2P3 0.8927
184 C4F 0.8926
185 26C 0.8925
186 BXZ 0.8924
187 0NJ 0.8924
188 AV6 0.8924
189 4WF 0.8923
190 BGC BGC 0.8922
191 3WK 0.8921
192 DMB 0.8921
193 FHI 0.8921
194 WDW 0.8920
195 DE7 0.8920
196 OLU 0.8920
197 IIH 0.8920
198 3WN 0.8919
199 3WO 0.8919
200 50Q 0.8917
201 TBN 0.8916
202 7L4 0.8916
203 IMK 0.8915
204 16Z 0.8915
205 JAD 0.8914
206 DS8 0.8913
207 7ZO 0.8913
208 O9Z 0.8912
209 EST 0.8912
210 6EL 0.8912
211 UAY 0.8911
212 JA3 0.8911
213 0ON 0.8911
214 ERZ 0.8909
215 4FC 0.8908
216 TPM 0.8907
217 5R8 0.8906
218 DZ1 0.8906
219 UA2 0.8905
220 PRH 0.8904
221 47V 0.8903
222 5CQ 0.8903
223 68C 0.8900
224 CH8 0.8900
225 1Q4 0.8899
226 1DA 0.8898
227 5E5 0.8898
228 XYA 0.8897
229 041 0.8897
230 245 0.8897
231 DSQ 0.8896
232 68B 0.8895
233 XEV 0.8895
234 A 0.8895
235 NPZ 0.8894
236 5WK 0.8893
237 TYP 0.8891
238 5ZM 0.8891
239 JFZ 0.8891
240 5N5 0.8891
241 NQ7 0.8889
242 205 0.8889
243 27F 0.8889
244 2PK 0.8888
245 VT3 0.8886
246 BGK 0.8886
247 4AU 0.8886
248 UL1 0.8883
249 5AV 0.8883
250 GEN 0.8882
251 91F 0.8882
252 M3W 0.8882
253 Q0K 0.8880
254 BNY 0.8879
255 O9T 0.8879
256 7G1 0.8878
257 FTU 0.8878
258 0QV 0.8877
259 E9L 0.8877
260 DGO Z61 0.8876
261 TH1 0.8875
262 51Y 0.8874
263 0UL 0.8873
264 6VW 0.8871
265 D64 0.8871
266 AX4 0.8870
267 3JC 0.8870
268 CJZ 0.8869
269 B4L 0.8868
270 5CJ 0.8865
271 P4L 0.8864
272 FUB FUB 0.8860
273 2PV 0.8860
274 CDJ 0.8859
275 IEE 0.8858
276 FMB 0.8857
277 ECS 0.8857
278 C2M 0.8857
279 FMC 0.8855
280 EKH 0.8854
281 789 0.8853
282 ZRL 0.8852
283 IW2 0.8848
284 A8K 0.8848
285 JFS 0.8847
286 LVB 0.8847
287 3AD 0.8847
288 OUA 0.8846
289 MJ5 0.8846
290 LUM 0.8845
291 FHV 0.8845
292 ID8 0.8844
293 A64 0.8844
294 MUK 0.8843
295 F0C 0.8842
296 EXG 0.8842
297 4G2 0.8840
298 2J1 0.8840
299 CMP 0.8839
300 57D 0.8838
301 1UZ 0.8838
302 43F 0.8837
303 CMG 0.8835
304 11X 0.8835
305 Y70 0.8834
306 1V4 0.8834
307 KWB 0.8833
308 5ID 0.8832
309 E3X 0.8831
310 DDC 0.8830
311 OJD 0.8830
312 MPU 0.8828
313 HO6 0.8827
314 FBC 0.8826
315 P4T 0.8826
316 1V3 0.8826
317 WV7 0.8825
318 WA1 0.8825
319 5NN 0.8824
320 9ME 0.8824
321 5ER 0.8823
322 1UT 0.8823
323 IXM 0.8822
324 1YO 0.8820
325 94X 0.8819
326 92O 0.8819
327 LI7 0.8818
328 KMP 0.8815
329 47X 0.8814
330 A4V 0.8814
331 0DJ 0.8812
332 PFT 0.8812
333 6EN 0.8812
334 H2W 0.8811
335 JNW 0.8811
336 5P7 0.8811
337 4Z1 0.8810
338 A51 0.8809
339 D1Y 0.8809
340 YE6 0.8809
341 BDJ 0.8808
342 GLC IFM 0.8808
343 3D1 0.8807
344 AHR AHR 0.8807
345 Q4G 0.8806
346 28B 0.8805
347 PRL 0.8805
348 DBE 0.8804
349 OUG 0.8804
350 IQQ 0.8804
351 1SF 0.8804
352 HPR 0.8804
353 MQR 0.8803
354 TLF 0.8801
355 SOJ 0.8801
356 DFV 0.8800
357 BMZ 0.8798
358 4K2 0.8798
359 121 0.8796
360 ESR 0.8796
361 J3Z 0.8796
362 DTK 0.8796
363 LJ4 0.8795
364 KTM 0.8795
365 VJJ 0.8794
366 120 0.8793
367 5M2 0.8792
368 NAL 0.8792
369 CUQ 0.8790
370 NU3 0.8790
371 2FA 0.8789
372 6JP 0.8788
373 7VF 0.8788
374 RFZ 0.8785
375 4FF 0.8784
376 H48 0.8783
377 AP6 0.8780
378 1R5 0.8780
379 8M5 0.8779
380 U4J 0.8779
381 NEU 0.8777
382 1V0 0.8776
383 L5D 0.8776
384 TVZ 0.8776
385 EZB 0.8773
386 4NR 0.8772
387 A7Q 0.8772
388 HX8 0.8772
389 A9B 0.8771
390 1DR 0.8771
391 MQS 0.8771
392 RSV 0.8770
393 HWB 0.8769
394 BC3 0.8769
395 4MP 0.8769
396 BIO 0.8768
397 3GX 0.8767
398 1UR 0.8767
399 AV4 0.8767
400 PV1 0.8767
401 1XS 0.8766
402 W8L 0.8765
403 9FH 0.8765
404 6J3 0.8764
405 YIP 0.8763
406 J84 0.8760
407 MAN IFM 0.8759
408 6JO 0.8759
409 0FR 0.8759
410 IDD 0.8759
411 CUT 0.8758
412 A6H 0.8757
413 TES 0.8756
414 DXK 0.8755
415 801 0.8754
416 MW5 0.8754
417 T21 0.8752
418 BG8 0.8752
419 A18 0.8751
420 H4B 0.8751
421 ZZA 0.8750
422 CWE 0.8750
423 IQW 0.8750
424 DHT 0.8749
425 QUG 0.8747
426 PNW 0.8747
427 PNG 0.8747
428 SHG BGC 0.8747
429 GZV 0.8746
430 FQX 0.8746
431 3WJ 0.8746
432 TRP 0.8744
433 5SD 0.8744
434 1ZC 0.8744
435 JF8 0.8743
436 CC7 0.8743
437 AUV 0.8740
438 4YE 0.8739
439 NQ8 0.8738
440 PNJ 0.8738
441 U14 0.8738
442 T5J 0.8735
443 Z15 0.8735
444 IWH 0.8735
445 GMP 0.8732
446 H75 0.8730
447 OA4 0.8730
448 EQU 0.8729
449 7CH 0.8729
450 PQS 0.8729
451 GNW 0.8728
452 D9Z 0.8728
453 A4D 0.8728
454 5C1 0.8728
455 PQM 0.8727
456 6MD 0.8727
457 MTP 0.8726
458 QC1 0.8726
459 A5H 0.8726
460 FZM 0.8725
461 TOP 0.8725
462 3WL 0.8724
463 WG8 0.8724
464 LJ2 0.8723
465 ASD 0.8722
466 BP7 0.8722
467 S46 0.8722
468 GJG 0.8722
469 E9S 0.8721
470 DUR 0.8721
471 ESZ 0.8720
472 2L2 0.8720
473 JSX 0.8719
474 AOX 0.8719
475 S1D 0.8718
476 VBC 0.8717
477 CU8 0.8716
478 MGL SGC 0.8716
479 613 0.8715
480 GLC GLC 0.8713
481 T98 0.8712
482 ESM 0.8712
483 BGC OXZ 0.8710
484 697 0.8710
485 AYS 0.8709
486 0K7 0.8709
487 TJM 0.8709
488 MHD GAL 0.8709
489 KXN 0.8708
490 LOT 0.8706
491 JPB 0.8706
492 BRY 0.8706
493 HA6 0.8705
494 6SY 0.8704
495 6DE 0.8703
496 6J5 0.8703
497 XDH 0.8702
498 J8D 0.8701
499 KYN 0.8701
500 GLC BGC 0.8701
501 CFE 0.8701
502 38B 0.8700
503 KP2 0.8699
504 ABL 0.8698
505 8CC 0.8697
506 AX1 0.8696
507 135 0.8696
508 6FB 0.8696
509 2M7 0.8696
510 JRO 0.8694
511 AOM 0.8694
512 2GQ 0.8694
513 0FS 0.8693
514 88X 0.8693
515 Q9P 0.8692
516 A26 0.8692
517 5DE 0.8692
518 CW6 0.8691
519 BMA BGC 0.8689
520 6WL 0.8689
521 26A 0.8689
522 C53 0.8689
523 N2Y 0.8688
524 9MR 0.8688
525 5P3 0.8687
526 GPK 0.8687
527 W23 0.8686
528 STL 0.8685
529 MZR 0.8684
530 BGC GAL 0.8683
531 KF5 0.8682
532 6SW 0.8681
533 7KB 0.8681
534 4RG 0.8681
535 5NB 0.8680
536 X48 0.8679
537 EQW 0.8678
538 5YA 0.8677
539 IFM BMA 0.8675
540 IFM BGC 0.8675
541 DK4 0.8674
542 H35 0.8673
543 6JM 0.8672
544 RPP 0.8672
545 LR8 0.8671
546 6SX 0.8670
547 QUE 0.8670
548 PV2 0.8670
549 MBE 0.8669
550 CR4 0.8669
551 124 0.8668
552 LJ5 0.8667
553 MT6 0.8666
554 ANB 0.8666
555 GAT 0.8666
556 X2M 0.8665
557 6ZE 0.8664
558 64I 0.8663
559 6T5 0.8663
560 2D2 0.8662
561 AND 0.8662
562 M77 0.8660
563 Q9T 0.8658
564 35G 0.8657
565 6P3 0.8657
566 PCG 0.8657
567 SP1 0.8657
568 JOB 0.8655
569 1Q1 0.8655
570 83D 0.8655
571 4FP 0.8654
572 MYC 0.8653
573 JF5 0.8653
574 ZSP 0.8652
575 K7H 0.8651
576 ESJ 0.8651
577 ESL 0.8650
578 4P9 0.8647
579 A05 0.8646
580 MG7 0.8644
581 M2E 0.8644
582 BX4 0.8644
583 1Q2 0.8642
584 R18 0.8641
585 7QY 0.8640
586 MRI 0.8636
587 S98 0.8636
588 C5Q 0.8635
589 GLC GLA 0.8635
590 OSY 0.8634
591 2WU 0.8634
592 ELH 0.8632
593 8D6 0.8628
594 9FG 0.8628
595 G14 0.8628
596 7EL 0.8626
597 GLC GAL 0.8625
598 40N 0.8625
599 H7S 0.8623
600 LL1 0.8621
601 GFE 0.8621
602 5V7 0.8620
603 17M 0.8618
604 TMG 0.8618
605 72E 0.8616
606 0LA 0.8614
607 JMG 0.8614
608 UN4 0.8613
609 HRM 0.8610
610 DGO MAN 0.8608
611 HO4 0.8607
612 147 0.8604
613 PIT 0.8604
614 NWL 0.8603
615 0OO 0.8601
616 5E4 0.8601
617 BZQ 0.8600
618 CMU 0.8600
619 GLC 7LQ 0.8600
620 M02 0.8599
621 A45 0.8598
622 LWS 0.8594
623 EUN 0.8593
624 JZ8 0.8592
625 B7H 0.8590
626 CL9 0.8588
627 BVB 0.8588
628 TID 0.8588
629 E92 0.8586
630 JMM 0.8583
631 NIY 0.8578
632 7D7 0.8577
633 7ZL 0.8576
634 B2E 0.8575
635 MXD 0.8573
636 SOV 0.8572
637 DBQ 0.8572
638 AUG 0.8572
639 22L 0.8572
640 SWX 0.8571
641 23M 0.8568
642 ZEA 0.8567
643 TCR 0.8567
644 M16 0.8563
645 9OF 0.8563
646 PZX 0.8561
647 FLF 0.8561
648 0OY 0.8561
649 96Z 0.8560
650 DCZ 0.8557
651 B1J 0.8553
652 3Y7 0.8553
653 CNI 0.8552
654 J38 0.8550
655 AWE 0.8549
656 E3U 0.8548
657 42R 0.8547
658 2OH 0.8547
659 AON 0.8545
660 THM 0.8544
661 BMA BMA 0.8540
662 LZ5 0.8538
663 6XC 0.8537
664 NK5 0.8536
665 72H 0.8536
666 NX1 0.8536
667 5FL 0.8535
668 3DE 0.8532
669 XI7 0.8531
670 M83 0.8525
671 BGC GLC 0.8518
672 URI 0.8507
673 PLP 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2EXK; Ligand: XYS XYS; 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: 2exk.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2EXK; Ligand: XYS XYS; 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: 2exk.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2EXK; Ligand: XYS XYS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2exk.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2EXK; Ligand: XYS XYS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2exk.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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