Receptor
PDB id Resolution Class Description Source Keywords
1J01 2 Å EC: 3.2.1.91 CRYSTAL STRUCTURE OF THE XYLANASE CEX WITH XYLOBIOSE-DERIVED ISOFAGOMINE LACTAM CELLULOMONAS FIMI CEX XYLANASE DEOXYNOJIRIMYCIN INHIBITOR CELLULOSE DEGRADAHYDROLASE
Ref.: A NEW, SIMPLE, HIGH-AFFINITY GLYCOSIDASE INHIBITOR: OF BINDING THROUGH X-RAY CRYSTALLOGRAPHY, MUTAGENES KINETIC ANALYSIS J.AM.CHEM.SOC. V. 122 4229 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XIL A:601;
 Valid;
 none;
 Ki = 0.34 uM
263.244 C10 H17 N O7 C1CNC...
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: XIL; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 XDL XYP 1 1
2 XIL 1 1
3 LOX XYP 0.492063 0.694915
4 XYP XYP XYP 0.426471 0.702128
5 XYP XIF 0.42623 0.788462
6 XYP XYP 0.423729 0.632653
7 XYP XDN 0.403226 0.764706
Similar Ligands (3D)
Ligand no: 1; Ligand: XIL; Similar ligands found: 459
No: Ligand Similarity coefficient
1 QUE 1.0000
2 XDN XYP 0.9897
3 XYS XYP 0.9720
4 XIF XYP 0.9715
5 XYS AZI XYS 0.9651
6 XYS XYS 0.9611
7 P2L 0.9437
8 ADN 0.9338
9 5AD 0.9306
10 ZRK 0.9298
11 AFX 0.9296
12 WCU 0.9276
13 6WR 0.9237
14 NOC 0.9228
15 CC5 0.9222
16 0SY 0.9217
17 XYP XYS 0.9214
18 ISX 0.9214
19 833 0.9201
20 5FD 0.9199
21 38E 0.9192
22 ARJ 0.9179
23 4GU 0.9177
24 TCC 0.9166
25 27M 0.9163
26 C4E 0.9156
27 9JT 0.9143
28 6BK 0.9142
29 5F1 0.9142
30 7EH 0.9122
31 15Q 0.9120
32 TCL 0.9117
33 Y3J 0.9112
34 CBE 0.9109
35 4CN 0.9107
36 0OK 0.9103
37 3L1 0.9102
38 6H2 0.9098
39 U13 0.9097
40 AVX 0.9097
41 AJ4 0.9093
42 AOY 0.9089
43 5CK 0.9088
44 1FL 0.9087
45 3IP 0.9083
46 AD3 0.9080
47 QME 0.9079
48 MMA XYP 0.9070
49 3D8 0.9070
50 PRH 0.9060
51 DXK 0.9051
52 28A 0.9050
53 F18 0.9049
54 8OB 0.9048
55 MJW 0.9041
56 NOS 0.9036
57 7L4 0.9036
58 2QU 0.9032
59 9CE 0.9031
60 NXB 0.9031
61 ZRL 0.9027
62 0UL 0.9025
63 3CA 0.9024
64 FHI 0.9020
65 OLU 0.9018
66 LR2 0.9017
67 7VF 0.9017
68 2JX 0.9015
69 5I5 0.9015
70 SZ5 0.9009
71 0X2 0.9008
72 7FZ 0.9007
73 RGK 0.9006
74 3F4 0.9005
75 F40 0.9005
76 B4L 0.9004
77 4AU 0.9004
78 FY8 0.9003
79 272 0.8997
80 C0H 0.8996
81 DFL 0.8994
82 FCW 0.8990
83 U14 0.8986
84 P4L 0.8986
85 4EU 0.8986
86 EAT 0.8981
87 25F 0.8981
88 L2K 0.8980
89 92O 0.8975
90 26C 0.8969
91 A73 0.8969
92 II4 0.8968
93 20D 0.8968
94 BBY 0.8967
95 XYP XIM 0.8966
96 EF2 0.8966
97 PQS 0.8963
98 THU 0.8961
99 XYP AHR 0.8961
100 TLF 0.8961
101 5N5 0.8960
102 2FA 0.8959
103 848 0.8959
104 7G0 0.8957
105 KF5 0.8957
106 BMC 0.8955
107 1V1 0.8953
108 JFS 0.8953
109 TRP 0.8953
110 MUK 0.8952
111 S0D 0.8951
112 WLH 0.8950
113 5E5 0.8950
114 3D1 0.8949
115 LJ4 0.8948
116 L3L 0.8948
117 3WJ 0.8946
118 CJZ 0.8945
119 5CD 0.8942
120 68B 0.8937
121 AUV 0.8936
122 7QY 0.8935
123 AGI 0.8935
124 DSQ 0.8934
125 ID8 0.8934
126 EMU 0.8932
127 L5D 0.8932
128 X2M 0.8932
129 EQW 0.8931
130 XCG 0.8931
131 AJ6 0.8930
132 HH6 0.8930
133 5S9 0.8929
134 OUA 0.8926
135 DBS 0.8925
136 NE1 0.8925
137 IW1 0.8924
138 51Y 0.8924
139 LU2 0.8923
140 4L2 0.8922
141 57D 0.8921
142 FHV 0.8917
143 1ZC 0.8916
144 3JC 0.8915
145 Q4G 0.8914
146 A51 0.8913
147 FZM 0.8913
148 2P3 0.8912
149 XTS 0.8910
150 LVY 0.8910
151 H4B 0.8910
152 3WN 0.8907
153 3WO 0.8907
154 LI4 0.8905
155 5C1 0.8905
156 X48 0.8902
157 08C 0.8900
158 MZR 0.8899
159 4G2 0.8897
160 UA2 0.8896
161 NKI 0.8895
162 NW1 0.8894
163 4FF 0.8894
164 97K 0.8893
165 LL1 0.8892
166 A 0.8891
167 6EL 0.8891
168 CTE 0.8889
169 TGW 0.8886
170 6J3 0.8885
171 C2M 0.8883
172 GAL FUC 0.8881
173 3GX 0.8880
174 KWB 0.8880
175 6DQ 0.8879
176 TI7 0.8878
177 CWE 0.8877
178 96Z 0.8874
179 NAL 0.8873
180 XYA 0.8873
181 IMH 0.8872
182 YE6 0.8872
183 ERZ 0.8871
184 3WK 0.8869
185 FMQ 0.8868
186 B5A 0.8865
187 M3W 0.8864
188 VT3 0.8863
189 22L 0.8862
190 HBI 0.8860
191 TH1 0.8859
192 N2Y 0.8859
193 1SF 0.8858
194 D1Y 0.8857
195 IFM BGC 0.8856
196 WDW 0.8856
197 397 0.8855
198 JCZ 0.8855
199 URI 0.8855
200 A4V 0.8853
201 BGC OXZ 0.8852
202 Y70 0.8851
203 1DA 0.8851
204 DFV 0.8850
205 5ID 0.8850
206 8WB 0.8848
207 6QT 0.8846
208 BGC BGC 0.8845
209 EQA 0.8845
210 TBN 0.8844
211 ESE 0.8841
212 CUH 0.8840
213 NU3 0.8839
214 EZB 0.8837
215 A7Q 0.8835
216 IMK 0.8835
217 KW7 0.8833
218 ZZA 0.8832
219 11X 0.8831
220 3AD 0.8830
221 FB4 0.8830
222 M01 0.8829
223 H75 0.8828
224 47V 0.8826
225 9MR 0.8826
226 MTA 0.8824
227 NIY 0.8823
228 GZV 0.8823
229 6J5 0.8822
230 5VU 0.8822
231 FT2 0.8821
232 1XS 0.8818
233 G14 0.8817
234 ENG 0.8815
235 42R 0.8814
236 5WK 0.8812
237 EES 0.8811
238 64I 0.8811
239 KP2 0.8809
240 1HP 0.8809
241 1KN 0.8806
242 MXD 0.8805
243 JF8 0.8805
244 2D2 0.8805
245 E9S 0.8804
246 363 0.8804
247 5E4 0.8800
248 NAR 0.8799
249 2LT 0.8799
250 IDZ 0.8798
251 4Z1 0.8798
252 MTP 0.8796
253 AP6 0.8796
254 S1D 0.8792
255 Q0K 0.8792
256 4MP 0.8791
257 CUQ 0.8790
258 JSX 0.8789
259 4ZF 0.8787
260 VBC 0.8785
261 9FH 0.8783
262 3RP 0.8779
263 HO4 0.8779
264 RPP 0.8778
265 0OO 0.8776
266 7G1 0.8776
267 1Q4 0.8776
268 IDD 0.8775
269 4K2 0.8774
270 AVA 0.8772
271 2GD 0.8771
272 H7S 0.8769
273 C4F 0.8766
274 FNA 0.8766
275 16Z 0.8765
276 CX5 0.8763
277 D9Z 0.8763
278 KYN 0.8762
279 120 0.8760
280 7D7 0.8759
281 5NN 0.8759
282 BNY 0.8758
283 3DE 0.8758
284 UKV 0.8757
285 DK4 0.8756
286 8D6 0.8755
287 GFE 0.8754
288 YUG 0.8753
289 IQW 0.8751
290 5NB 0.8751
291 2M7 0.8751
292 50Q 0.8750
293 4NR 0.8749
294 6DE 0.8746
295 DCN 0.8744
296 F4U 0.8743
297 14N 0.8743
298 A4D 0.8741
299 DDC 0.8741
300 MG7 0.8740
301 SCE 0.8740
302 6EN 0.8739
303 BXZ 0.8739
304 TOH 0.8739
305 TYP 0.8737
306 5M2 0.8735
307 1V8 0.8735
308 H2B 0.8734
309 5CQ 0.8734
310 TPM 0.8734
311 MHB 0.8734
312 E3X 0.8733
313 9UL 0.8733
314 G30 0.8732
315 ZTW 0.8730
316 CJB 0.8730
317 9FG 0.8728
318 1ER 0.8728
319 CL9 0.8725
320 GXG 0.8724
321 0ON 0.8724
322 1AJ 0.8722
323 A6H 0.8721
324 EDG AHR 0.8721
325 GLC BGC 0.8720
326 FT6 0.8720
327 0GA 0.8720
328 SA0 0.8719
329 BMZ 0.8719
330 MW5 0.8718
331 CDJ 0.8716
332 W8L 0.8716
333 CC6 0.8716
334 Z16 0.8716
335 GNW 0.8715
336 50C 0.8715
337 8OE 0.8714
338 FPL 0.8713
339 Q2S 0.8713
340 0OP 0.8711
341 4Z9 0.8709
342 DKZ 0.8706
343 NPZ 0.8705
344 ZYV 0.8705
345 2L1 0.8705
346 0NJ 0.8703
347 5ER 0.8703
348 GJB 0.8701
349 VJJ 0.8701
350 DKX 0.8700
351 BVS 0.8700
352 GMP 0.8699
353 DZ1 0.8699
354 NQ7 0.8697
355 DTK 0.8697
356 6P3 0.8694
357 A18 0.8689
358 7ZO 0.8689
359 A63 0.8689
360 DMB 0.8687
361 B2L 0.8687
362 LOT 0.8687
363 MJ5 0.8686
364 KPV 0.8684
365 K80 0.8683
366 DS8 0.8683
367 6MD 0.8683
368 CMG 0.8682
369 0XR 0.8681
370 GJG 0.8681
371 Z15 0.8680
372 FTU 0.8679
373 3VQ 0.8678
374 27F 0.8678
375 CH8 0.8678
376 EKH 0.8675
377 BPY 0.8675
378 M02 0.8672
379 205 0.8672
380 H2W 0.8670
381 5DE 0.8668
382 DE7 0.8668
383 HHV 0.8666
384 JNW 0.8666
385 X29 0.8665
386 D64 0.8664
387 BIO 0.8663
388 PUR 0.8660
389 2L2 0.8659
390 E9L 0.8659
391 5CJ 0.8657
392 B21 0.8655
393 S0G 0.8654
394 TIA 0.8654
395 HPR 0.8654
396 NK5 0.8654
397 4AB 0.8653
398 IEE 0.8652
399 GPQ 0.8652
400 MMS 0.8647
401 4F8 0.8646
402 NYJ 0.8645
403 7ZL 0.8645
404 X6W 0.8644
405 5OR 0.8642
406 47X 0.8641
407 OJD 0.8640
408 MQR 0.8637
409 DGO Z61 0.8637
410 1A5 0.8637
411 5P7 0.8634
412 RE4 0.8633
413 MQS 0.8630
414 KMP 0.8628
415 3Q0 0.8627
416 Z57 0.8622
417 AKD 0.8619
418 A4N 0.8619
419 26A 0.8616
420 A4T 0.8614
421 7W7 0.8609
422 5TO 0.8608
423 802 0.8607
424 ELH 0.8605
425 VIB 0.8605
426 J47 0.8603
427 JMG 0.8600
428 6WU 0.8598
429 RVE 0.8595
430 AHR FUB 0.8593
431 7AP 0.8587
432 6MW 0.8586
433 H35 0.8581
434 1V4 0.8578
435 I0D 0.8577
436 BMA BGC 0.8576
437 CC7 0.8567
438 O9Q 0.8563
439 J84 0.8561
440 7GY 0.8560
441 79W 0.8560
442 GAT 0.8559
443 KLE 0.8554
444 FUB FUB 0.8553
445 A7K 0.8551
446 6NZ 0.8551
447 LZ5 0.8548
448 U19 0.8546
449 1V3 0.8545
450 GPU 0.8544
451 EUN 0.8530
452 6FX 0.8529
453 L1T 0.8529
454 IXG 0.8525
455 613 0.8522
456 HX8 0.8517
457 IMV 0.8513
458 7LU 0.8511
459 OSP 0.8507
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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