Receptor
PDB id Resolution Class Description Source Keywords
3W27 1.41 Å EC: 3.2.1.8 THE HIGH-RESOLUTION CRYSTAL STRUCTURE OF TSXYLA, INTRACELLUL XYLANASE FROM /THERMOANAEROBACTERIUM SACCHAROLYTICUM JW/SL-T HE COMPLEX OF THE E251A MUTANT WITH XYLOBIOSE THERMOANAEROBACTERIUM SACCHAROLYTICUM GLYCOSIDE HYDROLASE XYLANASE THERMOPHILIC XYLOBIOSE HYDR
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSES OF CATALYTIC DOM GH10 XYLANASE FROM THERMOANAEROBACTERIUM SACCHAROLY JW/SL-YS485 PROTEINS V. 81 1256 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XYS XYP B:1;
Valid;
none;
submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3W25 1.32 Å EC: 3.2.1.8 THE HIGH-RESOLUTION CRYSTAL STRUCTURE OF TSXYLA, INTRACELLUL XYLANASE FROM /THERMOANAEROBACTERIUM SACCHAROLYTICUM JW/SL-T HE COMPLEX OF THE E146A MUTANT WITH XYLOBIOSE THERMOANAEROBACTERIUM SACCHAROLYTICUM GLYCOSIDE HYDROLASE XYLANASE THERMOPHILIC XYLOBIOSE HYDR
Ref.: STRUCTURAL AND FUNCTIONAL ANALYSES OF CATALYTIC DOM GH10 XYLANASE FROM THERMOANAEROBACTERIUM SACCHAROLY JW/SL-YS485 PROTEINS V. 81 1256 2013
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 3W25 - XYP XYP n/a n/a
2 3W27 - XYS XYP n/a n/a
3 3W26 - XYP XYP XYP n/a n/a
4 3W29 - XYS XYP XYP XYP n/a n/a
5 3W28 - XYS XYP XYP n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 3W25 - XYP XYP n/a n/a
2 3W27 - XYS XYP n/a n/a
3 3W26 - XYP XYP XYP n/a n/a
4 3W29 - XYS XYP XYP XYP n/a n/a
5 3W28 - XYS XYP XYP n/a n/a
50% Homology Family (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1V0M - XDN XYP n/a n/a
2 1V0N - XIF XYP n/a n/a
3 1V0K Ki = 40 uM XYP XDN n/a n/a
4 1V0L Ki = 480 nM XIF XYP n/a n/a
5 1OD8 - XDL XYP n/a n/a
6 3W25 - XYP XYP n/a n/a
7 3W27 - XYS XYP n/a n/a
8 3W26 - XYP XYP XYP n/a n/a
9 3W29 - XYS XYP XYP XYP n/a n/a
10 3W28 - XYS XYP XYP n/a n/a
11 1B30 - XYP XYP XYP n/a n/a
12 1B3V - XYS C5 H10 O5 C1[C@H]([C....
13 1B3Y - XYS C5 H10 O5 C1[C@H]([C....
14 1B3X - XYP XYP XYP n/a n/a
15 1B3Z - XYP XYP XYP n/a n/a
16 1ISY - BGC C6 H12 O6 C([C@@H]1[....
17 1V6W - XYP XYP n/a n/a
18 1ISX - XYP XYP n/a n/a
19 1ISZ - GAL C6 H12 O6 C([C@@H]1[....
20 1V6U - XYP XYP n/a n/a
21 1V6X - XYP XYP n/a n/a
22 1V6V - XYP XYP n/a n/a
23 2D24 - XYS XYS n/a n/a
24 2D23 - XYS AZI XYS n/a n/a
25 1IT0 - BGC GAL n/a n/a
26 1ISW - XYP XYP n/a n/a
27 2D20 - NPO C6 H5 N O3 c1cc(ccc1[....
28 1ISV - XYP C5 H10 O5 C1[C@H]([C....
29 3EMZ - HXH C19 H21 N O4 c1ccc(cc1)....
30 3WUE - XYP C5 H10 O5 C1[C@H]([C....
31 3WUG - XYP C5 H10 O5 C1[C@H]([C....
32 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
33 1FHD Ki = 0.15 uM XYP XIM n/a n/a
34 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
35 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
36 1FH9 Ki = 0.37 uM LOX XYP n/a n/a
37 5D4Y - XYP XYP n/a n/a
38 2FGL - XYS XYS n/a n/a
39 3NJ3 - XYP XYP n/a n/a
40 1VBR - XYP XYS n/a n/a
41 2BNJ - XYP XYP AHR FER n/a n/a
42 7K4X Kd = 13.04 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
43 5RGA - 6NT C6 H4 N4 O2 c1cc2c(cc1....
44 7K4Z - 6NT C6 H4 N4 O2 c1cc2c(cc1....
45 1GOR - XYS XYP n/a n/a
46 7K4Q Kd = 372.5 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
47 5RGD - 6NT C6 H4 N4 O2 c1cc2c(cc1....
48 7K4U - 6NT C6 H4 N4 O2 c1cc2c(cc1....
49 5RGC - 6NT C6 H4 N4 O2 c1cc2c(cc1....
50 4BS0 Ki = 2 uM 6NT C6 H4 N4 O2 c1cc2c(cc1....
51 3NYD - 3NY C6 H4 N4 O2 c1cc2c(cc1....
52 5RGB - 6NT C6 H4 N4 O2 c1cc2c(cc1....
53 5RGE - 6NT C6 H4 N4 O2 c1cc2c(cc1....
54 1GOQ - XYP XYP n/a n/a
55 5RGF - 6NT C6 H4 N4 O2 c1cc2c(cc1....
56 1UQY - XYP XYP XYP XYP n/a n/a
57 1UR1 - XYS XYP AHR n/a n/a
58 1UQZ - XYP XYP XYP GCV n/a n/a
59 3RDK - XYS XYP XYP GCV n/a n/a
60 5OFK - XYP XYP XYP XYP XYP XYP XYP n/a n/a
61 5OFL Ka = 17500 M^-1 BGC BGC BGC BGC BGC BGC n/a n/a
62 1R87 - XYP XYP n/a n/a
63 1HIZ - GLC C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XYS XYP; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: XYS XYP; Similar ligands found: 497
No: Ligand Similarity coefficient
1 XYS XYP 1.0000
2 XYP XYP 0.9750
3 XYS AZI XYS 0.9743
4 XYP XDN 0.9728
5 XDN XYP 0.9728
6 XIL 0.9720
7 XDL XYP 0.9720
8 XYS XYS 0.9620
9 XYP XIF 0.9480
10 XIF XYP 0.9420
11 XYP XYS 0.9373
12 ARJ 0.9285
13 NOC 0.9285
14 38E 0.9269
15 0SY 0.9262
16 LOX XYP 0.9237
17 6BK 0.9234
18 ZRK 0.9223
19 5FD 0.9211
20 P2L 0.9192
21 IMH 0.9176
22 CNI 0.9173
23 9CE 0.9156
24 EAT 0.9143
25 BGC LGC 0.9141
26 AFX 0.9135
27 PRL 0.9132
28 5AD 0.9111
29 3D8 0.9103
30 5CD 0.9101
31 7FZ 0.9089
32 3IP 0.9089
33 XYP XIM 0.9087
34 ADN 0.9082
35 NXB 0.9081
36 Y3J 0.9078
37 2PV 0.9077
38 XYP AHR 0.9074
39 L2K 0.9066
40 2J5 0.9065
41 16Z 0.9061
42 5S9 0.9061
43 4AU 0.9058
44 AJ4 0.9052
45 20D 0.9052
46 DFL 0.9052
47 CX6 0.9049
48 7EH 0.9045
49 833 0.9042
50 5F1 0.9041
51 WV7 0.9040
52 2PK 0.9034
53 7L4 0.9031
54 LR2 0.9031
55 ZRL 0.9027
56 272 0.9025
57 5CK 0.9017
58 MR4 0.9017
59 IW1 0.9017
60 6FB 0.9014
61 AD3 0.9012
62 AVX 0.9012
63 6H2 0.9011
64 ISX 0.9009
65 28A 0.9007
66 XYA 0.9005
67 X2M 0.9004
68 5N5 0.8998
69 0UL 0.8993
70 5I5 0.8989
71 1V1 0.8989
72 4CN 0.8986
73 C4E 0.8984
74 FMC 0.8983
75 848 0.8983
76 WLH 0.8980
77 26C 0.8979
78 A73 0.8978
79 AOY 0.8977
80 MJW 0.8977
81 Q11 0.8976
82 9JT 0.8973
83 WCU 0.8972
84 OLU 0.8969
85 UA2 0.8968
86 A5Q 0.8966
87 MR6 0.8963
88 TCL 0.8963
89 6WR 0.8963
90 LU2 0.8960
91 JF8 0.8959
92 2QU 0.8957
93 FMB 0.8955
94 PIQ 0.8955
95 1FL 0.8954
96 QME 0.8954
97 4GU 0.8953
98 NE1 0.8953
99 8WB 0.8950
100 NOS 0.8948
101 5E5 0.8948
102 0X2 0.8947
103 TBN 0.8935
104 A 0.8934
105 F18 0.8934
106 1DA 0.8930
107 HRM 0.8930
108 BBY 0.8927
109 CBE 0.8925
110 ZSP 0.8924
111 5ER 0.8923
112 15Q 0.8920
113 MR5 0.8920
114 6MD 0.8918
115 GAL FUC 0.8915
116 FY8 0.8913
117 P4L 0.8912
118 KF5 0.8911
119 FCW 0.8909
120 7G2 0.8908
121 3F4 0.8906
122 EST 0.8903
123 A4D 0.8902
124 IDZ 0.8902
125 D9Z 0.8901
126 397 0.8901
127 B4L 0.8901
128 RGK 0.8901
129 1KN 0.8900
130 57D 0.8899
131 CX5 0.8898
132 MMA XYP 0.8896
133 3L1 0.8896
134 25F 0.8895
135 3AD 0.8894
136 DBS 0.8893
137 SZ5 0.8892
138 2QV 0.8891
139 6QT 0.8889
140 TCC 0.8886
141 LUM 0.8883
142 51Y 0.8883
143 MZR 0.8880
144 NEU 0.8876
145 27M 0.8872
146 EF2 0.8870
147 AGI 0.8869
148 ESJ 0.8868
149 DS8 0.8865
150 5CQ 0.8863
151 H4B 0.8863
152 C0H 0.8860
153 BGC BGC 0.8860
154 5P7 0.8859
155 7D7 0.8857
156 6DQ 0.8857
157 EES 0.8857
158 UAY 0.8857
159 HH6 0.8856
160 0FR 0.8856
161 KW7 0.8855
162 2FA 0.8855
163 OUA 0.8854
164 DNQ 0.8853
165 KWB 0.8853
166 0NJ 0.8853
167 JCZ 0.8852
168 CC5 0.8850
169 EQU 0.8849
170 BGC GAL 0.8849
171 PLP 0.8847
172 GLC BGC 0.8847
173 TPM 0.8846
174 EMU 0.8845
175 BMC 0.8845
176 1V8 0.8844
177 PQS 0.8844
178 6J3 0.8844
179 TMG 0.8843
180 1XS 0.8843
181 A63 0.8843
182 THU 0.8842
183 XTS 0.8839
184 3WO 0.8838
185 3WN 0.8838
186 LVY 0.8837
187 YE6 0.8837
188 3D1 0.8836
189 F40 0.8835
190 4ZF 0.8835
191 FTU 0.8833
192 39Z 0.8833
193 B5A 0.8831
194 TRP 0.8828
195 0OK 0.8827
196 4G2 0.8824
197 PRH 0.8824
198 U13 0.8823
199 3CA 0.8822
200 NKI 0.8820
201 GAL PHB 0.8819
202 2M7 0.8819
203 RPP 0.8818
204 SOJ 0.8816
205 8OB 0.8816
206 DXK 0.8815
207 5VU 0.8814
208 WS6 0.8814
209 7G1 0.8813
210 1V3 0.8813
211 120 0.8813
212 CJZ 0.8812
213 MTA 0.8812
214 IXM 0.8811
215 DSQ 0.8810
216 LI4 0.8810
217 ID8 0.8809
218 68B 0.8804
219 801 0.8803
220 IIH 0.8803
221 FUC GAL 0.8803
222 1V4 0.8803
223 5WK 0.8801
224 6EL 0.8800
225 H7S 0.8799
226 XXX 0.8796
227 JRO 0.8795
228 6ZE 0.8794
229 WS7 0.8794
230 HPR 0.8793
231 IMK 0.8792
232 5NN 0.8791
233 7G0 0.8790
234 FHI 0.8789
235 3GX 0.8789
236 M3W 0.8788
237 A9B 0.8788
238 PA1 GCS 0.8788
239 4L2 0.8787
240 BGU 0.8787
241 7ZO 0.8785
242 ERZ 0.8782
243 3JC 0.8781
244 92O 0.8779
245 64I 0.8779
246 H75 0.8776
247 7LU 0.8775
248 FZM 0.8775
249 PCQ 0.8773
250 1SF 0.8773
251 CFE 0.8773
252 Q4G 0.8772
253 0DF 0.8771
254 27F 0.8770
255 6VW 0.8767
256 TH1 0.8766
257 LJ4 0.8765
258 2GQ 0.8765
259 MXD 0.8765
260 IDD 0.8764
261 AJ6 0.8761
262 VT3 0.8761
263 NE2 0.8759
264 A5H 0.8758
265 3WK 0.8757
266 CZ0 0.8756
267 GMP 0.8756
268 UL1 0.8755
269 2JX 0.8755
270 BIO 0.8755
271 78Y 0.8755
272 EQW 0.8754
273 2WU 0.8754
274 2J1 0.8753
275 Y70 0.8753
276 5ID 0.8753
277 K80 0.8751
278 1Q4 0.8751
279 GNG 0.8751
280 2P3 0.8748
281 NEO 0.8747
282 F4U 0.8747
283 NAR 0.8747
284 72E 0.8745
285 08C 0.8743
286 Z15 0.8743
287 FT2 0.8742
288 1DR 0.8742
289 S0D 0.8738
290 NPZ 0.8737
291 3WL 0.8737
292 MYG 0.8736
293 A51 0.8736
294 1HP 0.8736
295 U14 0.8735
296 97K 0.8734
297 PUR 0.8734
298 5NB 0.8731
299 TGW 0.8730
300 X48 0.8729
301 GJB 0.8729
302 DHT 0.8729
303 147 0.8727
304 NQ7 0.8726
305 GLC GAL 0.8724
306 FHV 0.8723
307 FQX 0.8721
308 TLF 0.8720
309 56N 0.8718
310 4FC 0.8718
311 TES 0.8717
312 BXZ 0.8717
313 MTP 0.8717
314 XEV 0.8715
315 3SU 0.8715
316 5CJ 0.8714
317 BNY 0.8713
318 MG7 0.8712
319 DBE 0.8712
320 1YL 0.8711
321 5B2 0.8710
322 ASD 0.8710
323 2D2 0.8709
324 HO4 0.8709
325 ABL 0.8707
326 BGC OXZ 0.8707
327 NIY 0.8706
328 L3L 0.8703
329 GPK 0.8701
330 1AJ 0.8701
331 DDC 0.8701
332 Q9T 0.8700
333 91F 0.8699
334 4K2 0.8698
335 SCT 0.8698
336 J3Z 0.8697
337 CL9 0.8696
338 MUK 0.8695
339 C2M 0.8695
340 5SD 0.8694
341 145 0.8694
342 AOI 0.8693
343 124 0.8692
344 WVV 0.8691
345 IFM BGC 0.8691
346 ZTW 0.8690
347 ANB 0.8689
348 Z57 0.8687
349 AKD 0.8686
350 G30 0.8686
351 FYR 0.8685
352 GAT 0.8685
353 CDJ 0.8683
354 0DN 0.8683
355 AHR AHR 0.8683
356 JNW 0.8681
357 AOM 0.8681
358 42R 0.8681
359 DCN 0.8681
360 SNI 0.8679
361 CR4 0.8677
362 E9L 0.8676
363 AND 0.8675
364 JMG 0.8675
365 V2Z 0.8673
366 TYP 0.8672
367 LR8 0.8670
368 IW2 0.8670
369 11X 0.8670
370 1A5 0.8670
371 4NR 0.8669
372 MW5 0.8669
373 28B 0.8669
374 JRE 0.8668
375 D1Y 0.8668
376 Q0K 0.8667
377 WDW 0.8667
378 8D6 0.8665
379 BMZ 0.8665
380 CHQ 0.8665
381 TCR 0.8664
382 6P3 0.8664
383 5V7 0.8662
384 AUV 0.8662
385 TVC 0.8662
386 BG8 0.8660
387 C53 0.8660
388 QUE 0.8660
389 LJ1 0.8660
390 YZ9 0.8658
391 IEE 0.8657
392 18E 0.8657
393 IQW 0.8657
394 HBI 0.8656
395 H2B 0.8656
396 QC1 0.8656
397 AOX 0.8655
398 26A 0.8655
399 47X 0.8655
400 EZB 0.8653
401 17M 0.8652
402 5UD 0.8651
403 7VF 0.8650
404 GF7 0.8648
405 JFS 0.8647
406 338 0.8647
407 6J5 0.8645
408 1UZ 0.8645
409 S98 0.8645
410 WUB 0.8644
411 G14 0.8644
412 GCS GCS 0.8644
413 WG8 0.8641
414 5BX 0.8640
415 LZJ 0.8640
416 TI7 0.8640
417 205 0.8639
418 DK4 0.8639
419 47V 0.8638
420 KYN 0.8638
421 FT6 0.8636
422 5C1 0.8634
423 VJJ 0.8631
424 II4 0.8629
425 ESR 0.8628
426 ESL 0.8624
427 GA2 0.8622
428 CMG 0.8620
429 9RM 0.8619
430 AP6 0.8619
431 RFZ 0.8619
432 EV2 0.8618
433 OSP 0.8618
434 AQ1 0.8616
435 ANO 0.8614
436 5OR 0.8614
437 H35 0.8613
438 4Z1 0.8612
439 NU3 0.8611
440 JMS 0.8609
441 CTE 0.8608
442 ADL 0.8608
443 9MR 0.8608
444 2GD 0.8608
445 96Z 0.8606
446 GFE 0.8605
447 DFV 0.8604
448 NOY BGC 0.8603
449 8DA 0.8603
450 CWE 0.8603
451 NQ8 0.8601
452 DKZ 0.8600
453 CUH 0.8599
454 9FH 0.8598
455 M78 0.8598
456 LI7 0.8597
457 LOT 0.8592
458 DT9 0.8590
459 7GY 0.8590
460 6T5 0.8589
461 ZEZ 0.8589
462 DX2 0.8588
463 E3X 0.8584
464 DKX 0.8583
465 YIO GAL 0.8582
466 W23 0.8582
467 R18 0.8582
468 GVI 0.8580
469 UN4 0.8577
470 3WJ 0.8577
471 6JO 0.8575
472 0ON 0.8574
473 CU8 0.8574
474 NWW 0.8573
475 TMC 0.8569
476 4FF 0.8569
477 B21 0.8567
478 GNJ 0.8565
479 KWV 0.8565
480 CJB 0.8558
481 ECS 0.8557
482 TJM 0.8556
483 A6H 0.8551
484 Z16 0.8551
485 DAH 0.8550
486 OJD 0.8549
487 GCU BGC 0.8546
488 UX0 0.8542
489 GEN 0.8539
490 J27 0.8537
491 BC3 0.8535
492 DCF 0.8534
493 YX1 0.8533
494 88R 0.8530
495 CC6 0.8530
496 BMA BGC 0.8527
497 FMQ 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3W25; Ligand: XYP XYP; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3w25.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4PMZ XYP XYP 41.9142
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