Receptor
PDB id Resolution Class Description Source Keywords
1FH7 1.82 Å EC: 3.2.1.91 CRYSTAL STRUCTURE OF THE XYLANASE CEX WITH XYLOBIOSE-DERIVED DEOXYNOJIRIMYCIN CELLULOMONAS FIMI CEX XYLANASE DEOXYNOJIRIMYCIN INHIBITOR CELLULOSE DEGRADAHYDROLASE
Ref.: DETAILED STRUCTURAL ANALYSIS OF GLYCOSIDASE/INHIBIT INTERACTIONS: COMPLEXES OF CEX FROM CELLULOMONAS FI XYLOBIOSE-DERIVED AZA-SUGARS. BIOCHEMISTRY V. 39 11553 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XYP XDN A:601;
 Valid;
 none;
 Ki = 5.8 uM
266.27 n/a O(C1C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FH8 1.95 Å EC: 3.2.1.91 CRYSTAL STRUCTURE OF THE XYLANASE CEX WITH XYLOBIOSE-DERIVED ISOFAGOMINE INHIBITOR CELLULOMONAS FIMI XYLANASE GLYCOSYL HYDROLASE FAMILY 10 CATALYTIC MECHANISMINHIBITORS HYDROLASE
Ref.: DETAILED STRUCTURAL ANALYSIS OF GLYCOSIDASE/INHIBIT INTERACTIONS: COMPLEXES OF CEX FROM CELLULOMONAS FI XYLOBIOSE-DERIVED AZA-SUGARS. BIOCHEMISTRY V. 39 11553 2000
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
2 1FHD Ki = 0.15 uM XYP XIM n/a n/a
3 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
4 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
5 1FH9 Ki = 0.37 uM LOX 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 17 families.
1 1FH7 Ki = 5.8 uM XYP XDN n/a n/a
2 1FHD Ki = 0.15 uM XYP XIM n/a n/a
3 1FH8 Ki = 0.13 uM XYP XIF n/a n/a
4 1J01 Ki = 0.34 uM XIL C10 H17 N O7 C1CNC(=O)[....
5 1FH9 Ki = 0.37 uM LOX 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: XYP XDN; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XDN 1 1
2 XYP XIF 0.538462 0.934783
3 XYP XYP 0.509804 0.767442
4 XYP XYP XYP XYP 0.448276 0.75
5 XYS AZI XYS 0.440678 0.642857
6 XYP XYP XYP XYP XYP 0.438596 0.704545
7 XYP XYP XYP XYP XYP XYP XYP 0.438596 0.704545
8 XYP XYP XYP XYP XYP XYP 0.438596 0.704545
9 LOX XYP 0.42623 0.684211
10 XDL XYP 0.403226 0.764706
11 XIL 0.403226 0.764706
Similar Ligands (3D)
Ligand no: 1; Ligand: XYP XDN; Similar ligands found: 541
No: Ligand Similarity coefficient
1 XDN XYP 0.9998
2 XIF XYP 0.9747
3 XYS XYP 0.9728
4 XYS XYS 0.9672
5 P2L 0.9526
6 XYP XYS 0.9399
7 ADN 0.9367
8 ZRK 0.9342
9 AFX 0.9298
10 TCC 0.9274
11 4GU 0.9269
12 5AD 0.9264
13 CC5 0.9242
14 0SY 0.9235
15 C4E 0.9227
16 5FD 0.9222
17 8OB 0.9218
18 833 0.9209
19 6WR 0.9207
20 3D8 0.9206
21 WCU 0.9195
22 TCL 0.9189
23 7EH 0.9181
24 F40 0.9178
25 38E 0.9176
26 0OK 0.9175
27 QME 0.9175
28 ARJ 0.9171
29 NOC 0.9171
30 ISX 0.9158
31 6H2 0.9155
32 5F1 0.9147
33 9JT 0.9144
34 AVX 0.9143
35 6BK 0.9141
36 AOY 0.9139
37 28A 0.9137
38 9CE 0.9124
39 5ID 0.9121
40 7L4 0.9119
41 AJ4 0.9111
42 AD3 0.9108
43 NXB 0.9104
44 848 0.9100
45 Y3J 0.9099
46 5CK 0.9097
47 CBE 0.9096
48 27M 0.9095
49 FCW 0.9092
50 272 0.9091
51 DXK 0.9090
52 NOS 0.9089
53 DFL 0.9088
54 5E5 0.9087
55 2QU 0.9080
56 LR2 0.9076
57 B4L 0.9075
58 4CN 0.9072
59 L2K 0.9070
60 ZRL 0.9067
61 F18 0.9067
62 U13 0.9066
63 FHV 0.9066
64 3L1 0.9064
65 MMA XYP 0.9061
66 EMU 0.9059
67 3F4 0.9058
68 NE1 0.9055
69 EAT 0.9055
70 BBY 0.9050
71 20D 0.9050
72 WLH 0.9048
73 0UL 0.9046
74 15Q 0.9044
75 A73 0.9044
76 3CA 0.9042
77 7FZ 0.9041
78 1V1 0.9041
79 D9Z 0.9036
80 TRP 0.9034
81 FB4 0.9033
82 2JX 0.9032
83 II4 0.9032
84 C0H 0.9024
85 SZ5 0.9023
86 THU 0.9022
87 TLF 0.9020
88 RGK 0.9017
89 FY8 0.9016
90 TGW 0.9016
91 4AU 0.9015
92 XYP XIM 0.9013
93 P4L 0.9012
94 5N5 0.9009
95 S0D 0.9008
96 ID8 0.9007
97 KWB 0.9007
98 7G0 0.9006
99 5I5 0.9002
100 6J3 0.9001
101 25F 0.9000
102 92O 0.9000
103 3IP 0.8996
104 GMP 0.8994
105 YUG 0.8991
106 MJW 0.8991
107 LL1 0.8991
108 7QY 0.8990
109 OLU 0.8988
110 EQW 0.8988
111 0X2 0.8986
112 LJ4 0.8985
113 1FL 0.8984
114 XYP AHR 0.8983
115 YE6 0.8983
116 TMG 0.8982
117 IQQ 0.8980
118 DCN 0.8976
119 DBS 0.8975
120 FHI 0.8972
121 B5A 0.8971
122 IMH 0.8969
123 UA2 0.8969
124 5CD 0.8969
125 51Y 0.8969
126 50Q 0.8968
127 IW1 0.8968
128 TBN 0.8965
129 PQS 0.8961
130 DSQ 0.8958
131 4NR 0.8958
132 XCG 0.8958
133 A 0.8956
134 3GX 0.8956
135 1DA 0.8954
136 X48 0.8952
137 26C 0.8950
138 397 0.8948
139 EF2 0.8946
140 8OE 0.8946
141 Q4G 0.8946
142 H4B 0.8946
143 3D1 0.8945
144 2FA 0.8945
145 IQW 0.8945
146 2GD 0.8942
147 3AD 0.8942
148 6DQ 0.8940
149 X2M 0.8939
150 2PV 0.8939
151 6ZW 0.8937
152 WVV 0.8937
153 LU2 0.8937
154 3JC 0.8937
155 7VF 0.8937
156 XTS 0.8937
157 5WK 0.8937
158 L5D 0.8936
159 LVY 0.8934
160 4L2 0.8933
161 2PK 0.8931
162 KF5 0.8931
163 D1Y 0.8930
164 4MP 0.8929
165 4FF 0.8929
166 FZM 0.8929
167 CUQ 0.8928
168 OUA 0.8926
169 2D2 0.8922
170 NKI 0.8922
171 68B 0.8921
172 EXG 0.8920
173 MZR 0.8918
174 HH6 0.8916
175 2P3 0.8915
176 BGC BGC 0.8914
177 NPZ 0.8914
178 4Z1 0.8913
179 6EL 0.8912
180 PRH 0.8912
181 AGI 0.8911
182 5S9 0.8909
183 UKV 0.8908
184 4EU 0.8908
185 KW7 0.8908
186 4G2 0.8908
187 FPL 0.8908
188 CJZ 0.8906
189 CUH 0.8906
190 6QT 0.8906
191 ENG 0.8905
192 AUV 0.8905
193 DBE 0.8904
194 1XS 0.8903
195 08C 0.8903
196 A7Q 0.8902
197 IDZ 0.8901
198 1KN 0.8901
199 L3L 0.8900
200 0FR 0.8900
201 JFS 0.8898
202 BMC 0.8896
203 XYA 0.8896
204 FMB 0.8895
205 V2Z 0.8893
206 MJ5 0.8891
207 1SF 0.8891
208 69K 0.8891
209 VT3 0.8891
210 7D1 MAN 0.8891
211 M3W 0.8890
212 GJG 0.8889
213 6J5 0.8889
214 TI7 0.8885
215 A4D 0.8883
216 H75 0.8882
217 A51 0.8881
218 NIY 0.8880
219 22L 0.8880
220 57D 0.8878
221 MUK 0.8875
222 6DE 0.8874
223 AHR FUB 0.8874
224 NAL 0.8873
225 EES 0.8873
226 DFV 0.8872
227 JSX 0.8871
228 97K 0.8870
229 5CQ 0.8869
230 FT2 0.8867
231 MHB 0.8867
232 47V 0.8866
233 1Q4 0.8866
234 GZV 0.8864
235 J47 0.8863
236 5VU 0.8863
237 1ZC 0.8863
238 DGO MAN 0.8861
239 GAL FUC 0.8861
240 N2Y 0.8861
241 CH8 0.8860
242 AJ6 0.8859
243 GNG 0.8859
244 DBM 0.8858
245 5C1 0.8857
246 EZN 0.8856
247 96Z 0.8856
248 3WJ 0.8855
249 EZB 0.8854
250 RPP 0.8853
251 5NN 0.8853
252 JCZ 0.8851
253 16Z 0.8849
254 11X 0.8849
255 TPM 0.8848
256 ZYV 0.8847
257 MTA 0.8847
258 ERZ 0.8847
259 JF8 0.8846
260 Z16 0.8844
261 64I 0.8843
262 FMQ 0.8843
263 M01 0.8843
264 GPK 0.8841
265 IFM BGC 0.8839
266 E9S 0.8837
267 Q0K 0.8837
268 S1D 0.8836
269 AVA 0.8835
270 NAR 0.8834
271 SOJ 0.8834
272 CTE 0.8834
273 DS8 0.8833
274 JA3 0.8833
275 KP2 0.8833
276 6MD 0.8831
277 Y70 0.8830
278 A6H 0.8830
279 5NB 0.8830
280 9FG 0.8829
281 4ZF 0.8828
282 SA0 0.8827
283 KYN 0.8827
284 1AJ 0.8826
285 205 0.8825
286 120 0.8825
287 C2M 0.8823
288 5E4 0.8821
289 U14 0.8820
290 MTP 0.8819
291 G14 0.8819
292 MXD 0.8816
293 3RP 0.8814
294 0ON 0.8814
295 363 0.8812
296 NEO 0.8812
297 H7S 0.8811
298 DDC 0.8811
299 PUR 0.8810
300 MW5 0.8809
301 3WO 0.8809
302 3WN 0.8809
303 42R 0.8809
304 CWE 0.8808
305 TH1 0.8807
306 1YO 0.8807
307 FTU 0.8806
308 C4F 0.8805
309 CJB 0.8805
310 NW1 0.8801
311 EDG AHR 0.8800
312 LI4 0.8800
313 BIO 0.8799
314 G30 0.8797
315 CX5 0.8797
316 C53 0.8796
317 GJB 0.8794
318 GFE 0.8794
319 FT3 0.8793
320 S0G 0.8792
321 PLP 0.8792
322 EKH 0.8791
323 GXD 0.8790
324 DZ1 0.8790
325 8WB 0.8789
326 IMK 0.8789
327 7ZO 0.8787
328 DKX 0.8785
329 AKD 0.8785
330 4K2 0.8783
331 F4U 0.8782
332 DK4 0.8781
333 9FH 0.8781
334 7D7 0.8779
335 NU3 0.8778
336 1A5 0.8778
337 HPR 0.8776
338 DMB 0.8775
339 7G1 0.8774
340 2L1 0.8774
341 72E 0.8773
342 HO4 0.8769
343 NWW 0.8768
344 BGC OXZ 0.8768
345 IDD 0.8766
346 BNY 0.8766
347 2LT 0.8765
348 BMZ 0.8765
349 GNW 0.8765
350 0OP 0.8762
351 A4V 0.8762
352 5DE 0.8762
353 BXZ 0.8760
354 EQA 0.8759
355 3WK 0.8759
356 THM 0.8758
357 HBI 0.8757
358 27F 0.8755
359 JGB 0.8753
360 ZZA 0.8753
361 DAH 0.8752
362 I0D 0.8751
363 ESE 0.8749
364 BP3 0.8749
365 MG7 0.8748
366 V15 0.8748
367 VBC 0.8745
368 DKZ 0.8744
369 WDW 0.8742
370 ZEA 0.8742
371 3DE 0.8741
372 2GQ 0.8738
373 CL9 0.8738
374 VIB 0.8736
375 GLC BGC 0.8736
376 URI 0.8734
377 DCZ 0.8732
378 E3X 0.8732
379 A18 0.8731
380 Q2S 0.8730
381 DE7 0.8728
382 4Z9 0.8727
383 B21 0.8727
384 6EN 0.8727
385 GXG 0.8727
386 8D6 0.8725
387 A63 0.8724
388 Q9T 0.8724
389 47X 0.8720
390 LR8 0.8718
391 CR4 0.8718
392 54F 0.8717
393 1V8 0.8717
394 2L2 0.8716
395 TIA 0.8716
396 9MR 0.8715
397 EV2 0.8714
398 B2L 0.8712
399 H2B 0.8711
400 CUT 0.8711
401 5OR 0.8711
402 FT6 0.8710
403 1V3 0.8710
404 IEE 0.8708
405 Z15 0.8708
406 1ER 0.8706
407 O9Q 0.8706
408 9UL 0.8706
409 14N 0.8705
410 43F 0.8705
411 NIF 0.8704
412 LOT 0.8702
413 3Y7 0.8702
414 NQ7 0.8701
415 AP6 0.8701
416 D64 0.8700
417 LI7 0.8696
418 E9L 0.8695
419 91F 0.8694
420 1V4 0.8694
421 BPY 0.8694
422 8M5 0.8694
423 5M2 0.8693
424 VJJ 0.8692
425 OJD 0.8689
426 FT1 0.8688
427 5ER 0.8688
428 NYJ 0.8688
429 26A 0.8687
430 0XR 0.8686
431 CDJ 0.8686
432 CC6 0.8686
433 3VQ 0.8685
434 0NJ 0.8683
435 FMC 0.8683
436 H2W 0.8683
437 K80 0.8683
438 3WL 0.8683
439 JNW 0.8681
440 2M7 0.8680
441 DGO Z61 0.8675
442 3Q0 0.8673
443 MMS 0.8672
444 6SD 0.8672
445 X29 0.8670
446 GLC 7LQ 0.8670
447 W8L 0.8667
448 M02 0.8666
449 GPQ 0.8665
450 Z57 0.8663
451 U12 0.8663
452 0OO 0.8661
453 NEU 0.8660
454 1UZ 0.8660
455 LZJ 0.8659
456 GPU 0.8659
457 H35 0.8658
458 FCD 0.8657
459 5JT 0.8657
460 4F8 0.8654
461 CTN 0.8654
462 KLE 0.8651
463 531 0.8651
464 6P3 0.8649
465 IW2 0.8649
466 6NZ 0.8649
467 0GA 0.8649
468 5CJ 0.8648
469 TOH 0.8647
470 JMG 0.8645
471 GAL PHB 0.8645
472 J84 0.8642
473 MQR 0.8640
474 JO5 0.8639
475 U4J 0.8636
476 5P7 0.8633
477 ZEZ 0.8633
478 W29 0.8631
479 4YE 0.8631
480 AHR AHR 0.8629
481 OSP 0.8629
482 A4N 0.8628
483 NK5 0.8627
484 SV4 0.8627
485 4AB 0.8626
486 A7K 0.8623
487 3VW 0.8623
488 56N 0.8623
489 ODK 0.8622
490 MQS 0.8621
491 A8K 0.8620
492 22F 0.8618
493 KXN 0.8615
494 3QI 0.8614
495 MIL 0.8614
496 JPQ 0.8614
497 CMG 0.8613
498 BGK 0.8613
499 TC8 0.8609
500 7AP 0.8606
501 JFZ 0.8601
502 O9Z 0.8601
503 683 0.8599
504 A4T 0.8597
505 KMP 0.8597
506 YIP 0.8596
507 TYP 0.8590
508 DX2 0.8588
509 JPB 0.8587
510 ITW 0.8584
511 AX8 0.8584
512 IFM BMA 0.8584
513 RVE 0.8582
514 YOF 0.8581
515 M77 0.8580
516 802 0.8579
517 GAT 0.8579
518 BVS 0.8578
519 7LU 0.8577
520 LZ5 0.8569
521 BG8 0.8564
522 1Q1 0.8564
523 5H6 0.8563
524 C93 0.8561
525 LJ1 0.8561
526 SJR 0.8560
527 JOB 0.8560
528 AUG 0.8560
529 HX8 0.8554
530 5UD 0.8553
531 IMV 0.8553
532 X6P 0.8552
533 U19 0.8552
534 79W 0.8550
535 CFE 0.8548
536 4FP 0.8544
537 3IL 0.8537
538 LTN 0.8527
539 5SJ 0.8527
540 3CX 0.8520
541 Z2T 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FH8; Ligand: XYP XIF; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 1fh8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4PMZ XYP XYP 35.3135
2 2WZE XYP XYP XYP 48.7179
3 2W5F XYP XYP XYP 49.359
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