Receptor
PDB id Resolution Class Description Source Keywords
1WB5 1.4 Å EC: 3.2.1.8 S954A MUTANT OF THE FERULOYL ESTERASE MODULE FROM CLOSTRIDIUM THERMOCELLUM COMPLEXED WITH SYRINGATE CLOSTRIDIUM THERMOCELLUM ESTERASE FAMILY 1 FERULIC ACID GLYCOSIDASE HYDROLASE REPEAT XYLAN DEGRADATION XYLANASE
Ref.: MOLECULAR DETERMINANTS OF SUBSTRATE SPECIFICITY IN THE FERULOYL ESTERASE MODULE OF XYLANASE 10B FROM CLOSTRIDIUM THERMOCELLUM ACTA CRYSTALLOGR.,SECT.D V. 61 194 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:2089;
B:2089;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
CD A:2090;
A:2091;
A:2092;
A:2093;
A:2094;
A:2095;
A:2096;
A:2097;
A:2098;
B:2090;
B:2091;
B:2092;
B:2093;
B:2094;
B:2095;
B:2096;
B:2097;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
112.411 Cd [Cd+2...
GOL A:2087;
A:2088;
B:2087;
B:2088;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SYR A:2086;
B:2086;
 Valid;
Valid;
 none;
none;
 submit data
212.199 C10 H12 O5 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1WB4 1.4 Å EC: 3.2.1.8 S954A MUTANT OF THE FERULOYL ESTERASE MODULE FROM CLOSTRIDIUM THERMOCELLUM COMPLEXED WITH SINAPINATE CLOSTRIDIUM THERMOCELLUM ESTERASE FAMILY 1 FERULIC ACID GLYCOSIDASE HYDROLASE REPEAT XYLAN DEGRADATION XYLANASE
Ref.: MOLECULAR DETERMINANTS OF SUBSTRATE SPECIFICITY IN THE FERULOYL ESTERASE MODULE OF XYLANASE 10B FROM CLOSTRIDIUM THERMOCELLUM ACTA CRYSTALLOGR.,SECT.D V. 61 194 2005
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 1GKL - FER C10 H10 O4 COc1cc(ccc....
2 1WB5 - SYR C10 H12 O5 COc1cc(cc(....
3 1WB6 - VXX C9 H10 O4 COc1cc(ccc....
4 1WB4 - SXX C11 H12 O5 COc1cc(cc(....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 1GKL - FER C10 H10 O4 COc1cc(ccc....
2 1WB5 - SYR C10 H12 O5 COc1cc(cc(....
3 1WB6 - VXX C9 H10 O4 COc1cc(ccc....
4 1WB4 - SXX C11 H12 O5 COc1cc(cc(....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 1GKL - FER C10 H10 O4 COc1cc(ccc....
2 1WB5 - SYR C10 H12 O5 COc1cc(cc(....
3 1WB6 - VXX C9 H10 O4 COc1cc(ccc....
4 1WB4 - SXX C11 H12 O5 COc1cc(cc(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SYR; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 SYR 1 1
2 VXX 0.47619 0.96
3 KIB 0.441176 0.884615
4 7WR 0.428571 0.851852
5 SXX 0.409091 0.925926
Similar Ligands (3D)
Ligand no: 1; Ligand: SYR; Similar ligands found: 420
No: Ligand Similarity coefficient
1 GLC 1.0000
2 DNC 0.9466
3 TNF 0.9409
4 8WZ 0.9408
5 JR2 0.9393
6 TNL 0.9390
7 QSH 0.9337
8 SNY 0.9307
9 GDE 0.9298
10 A1Y 0.9252
11 UFO 0.9246
12 1X8 0.9228
13 CKU 0.9224
14 I6G 0.9224
15 NBG 0.9211
16 DHK 0.9193
17 APZ 0.9185
18 4KL 0.9174
19 FGZ 0.9171
20 NGO 0.9160
21 EGR 0.9138
22 VYM 0.9133
23 4XS 0.9122
24 UAN 0.9106
25 8GK 0.9104
26 UFV 0.9095
27 SYA 0.9093
28 GI3 0.9083
29 K3Q 0.9073
30 25O 0.9073
31 4XV 0.9069
32 4ME 0.9068
33 0W1 0.9064
34 692 0.9063
35 96U 0.9058
36 OSB 0.9055
37 TQU 0.9054
38 8W9 0.9046
39 SKM 0.9045
40 W8G 0.9044
41 X0W 0.9041
42 NBV 0.9038
43 QPR 0.9034
44 A9O 0.9032
45 FA6 0.9028
46 BDP 0.9026
47 39O 0.9026
48 1X7 0.9022
49 GTR 0.9019
50 3TJ 0.9014
51 512 0.9011
52 KYA 0.9009
53 IBM 0.9005
54 KLK 0.9003
55 HLD 0.9002
56 OX2 0.9001
57 96R 0.9000
58 AX3 0.8995
59 EDM 0.8992
60 EMZ 0.8991
61 F6P 0.8988
62 BGC 0.8987
63 9GP 0.8986
64 CCV 0.8985
65 FBG 0.8982
66 II6 0.8982
67 2J9 0.8981
68 GI1 0.8978
69 CR1 0.8971
70 5PX 0.8970
71 VNL 0.8970
72 NQH 0.8970
73 LF5 0.8969
74 GRX 0.8966
75 V1T 0.8965
76 0GZ 0.8963
77 YO5 0.8963
78 BDI 0.8955
79 AY4 0.8954
80 ONR 0.8950
81 XQK 0.8950
82 S8D 0.8943
83 GCU 0.8941
84 D1X 0.8941
85 C9E 0.8939
86 LJW 0.8938
87 OKM 0.8935
88 EVA 0.8932
89 ORO 0.8930
90 G1P 0.8927
91 7I2 0.8926
92 3MG 0.8925
93 CKA 0.8922
94 MBG 0.8921
95 4XY 0.8921
96 BZE 0.8918
97 JKZ 0.8915
98 GCS 0.8915
99 ZME 0.8913
100 K25 0.8913
101 6PB 0.8910
102 9AP 0.8908
103 MXD 0.8907
104 5WY 0.8907
105 M4B 0.8907
106 LDR 0.8906
107 DNF 0.8904
108 FLV 0.8904
109 28N 0.8903
110 N7I 0.8896
111 5WU 0.8892
112 H33 0.8892
113 EOL 0.8891
114 IPT 0.8890
115 15L 0.8888
116 OMD 0.8888
117 BQ5 0.8888
118 9UG 0.8886
119 AM1 0.8886
120 67Y 0.8885
121 8G6 0.8884
122 OTD 0.8882
123 HQD 0.8880
124 AW5 0.8880
125 MOK 0.8880
126 PRZ 0.8873
127 ESI 0.8873
128 2GQ 0.8872
129 E35 0.8868
130 URC 0.8868
131 G3F 0.8867
132 BPU 0.8866
133 7FF 0.8866
134 8XQ 0.8865
135 5OF 0.8864
136 D07 0.8863
137 0F9 0.8863
138 209 0.8862
139 DOR 0.8861
140 GCB 0.8861
141 DNA 0.8859
142 AIN 0.8855
143 92P 0.8855
144 B21 0.8854
145 7M6 0.8852
146 226 0.8851
147 M1Z 0.8849
148 TWO 0.8849
149 H5B 0.8846
150 495 0.8846
151 8S0 0.8844
152 463 0.8844
153 SBK 0.8844
154 DPZ 0.8843
155 JAA 0.8843
156 6XI 0.8843
157 OXC 0.8843
158 K44 0.8841
159 MT0 0.8839
160 KTW 0.8839
161 2LX 0.8838
162 O2A 0.8838
163 GAL 0.8838
164 JTH 0.8838
165 QMS 0.8837
166 4MX 0.8835
167 2FQ 0.8833
168 GOX 0.8832
169 C2U 0.8832
170 7ZL 0.8828
171 RB2 0.8827
172 57O 0.8825
173 8WT 0.8825
174 EY7 0.8825
175 8TX 0.8823
176 M4E 0.8821
177 7MX 0.8820
178 H7Y 0.8819
179 0N7 0.8818
180 AEH 0.8818
181 4AN 0.8817
182 K3Y 0.8816
183 0GY 0.8815
184 64C 0.8814
185 F12 0.8814
186 C2Y 0.8814
187 HQJ 0.8812
188 I7A 0.8810
189 LNR 0.8809
190 F31 0.8808
191 2AL 0.8808
192 CBF 0.8807
193 FOT 0.8806
194 EXD 0.8802
195 8NX 0.8802
196 IJZ 0.8801
197 2LY 0.8800
198 DXK 0.8798
199 EV0 0.8797
200 2JK 0.8796
201 N8Y 0.8790
202 DQA 0.8790
203 582 0.8788
204 1A7 0.8788
205 1XA 0.8787
206 Z5P 0.8787
207 K37 0.8786
208 3J8 0.8785
209 149 0.8783
210 MJ2 0.8782
211 B2J 0.8781
212 2FG 0.8781
213 NIG 0.8779
214 HBO 0.8778
215 3IT 0.8777
216 6BL 0.8774
217 ADA 0.8772
218 L5V 0.8771
219 HNQ 0.8771
220 NDG 0.8768
221 M6Z 0.8768
222 CKX 0.8767
223 CIY 0.8767
224 AZ9 0.8765
225 QZ8 0.8762
226 NTZ 0.8760
227 KFN 0.8759
228 878 0.8756
229 R9Y 0.8755
230 X8D 0.8755
231 55D 0.8755
232 KDO 0.8753
233 XFE 0.8753
234 H6B 0.8750
235 89J 0.8750
236 KT7 0.8749
237 AMG 0.8749
238 3Y7 0.8747
239 B56 0.8746
240 34D 0.8746
241 P9I 0.8744
242 HJP 0.8744
243 GV9 0.8741
244 QAT 0.8740
245 F2W 0.8738
246 9KT 0.8734
247 H4E 0.8733
248 42C 0.8732
249 CFF 0.8730
250 6DP 0.8729
251 QX4 0.8729
252 K22 0.8726
253 AMR 0.8725
254 HZQ 0.8723
255 RXA 0.8723
256 LJ3 0.8721
257 KED 0.8720
258 L46 0.8719
259 A13 0.8718
260 1QP 0.8718
261 5P3 0.8718
262 5VJ 0.8715
263 CWS 0.8715
264 HA5 0.8712
265 T6Z 0.8712
266 XM5 0.8711
267 YTX 0.8709
268 54X 0.8709
269 LT8 0.8709
270 L99 0.8708
271 SRO 0.8706
272 LGC 0.8704
273 0FK 0.8703
274 VK3 0.8703
275 C1F 0.8702
276 XH2 0.8701
277 GTL 0.8701
278 7ME 0.8700
279 GNL 0.8700
280 5V7 0.8700
281 B4O 0.8699
282 SG2 0.8699
283 FBU 0.8698
284 QAS 0.8697
285 IV2 0.8697
286 4MU 0.8697
287 2AK 0.8696
288 DEE 0.8695
289 GZ8 0.8694
290 WUB 0.8692
291 LI6 0.8691
292 28S 0.8690
293 F69 0.8686
294 BOQ 0.8684
295 9FE 0.8683
296 FA3 0.8683
297 Q6T 0.8682
298 6J9 0.8682
299 KG1 0.8681
300 FE DB1 0.8681
301 AO6 0.8681
302 NPL 0.8680
303 M3Q 0.8679
304 TOF 0.8678
305 HPT 0.8678
306 3E2 0.8678
307 DK1 0.8676
308 5WT 0.8676
309 K32 0.8675
310 AKH 0.8675
311 7ZE 0.8674
312 AS3 0.8673
313 FF2 0.8673
314 3RI 0.8671
315 0FO 0.8670
316 GIV 0.8669
317 NCD 0.8669
318 PHH 0.8668
319 5NS 0.8668
320 LIP 0.8666
321 MRW 0.8666
322 BPY 0.8665
323 9TW 0.8664
324 DQU 0.8660
325 7NI 0.8659
326 CHB 0.8658
327 2HO 0.8657
328 2ZQ 0.8656
329 AC2 0.8656
330 MUA 0.8654
331 BK9 0.8651
332 GZL 0.8651
333 372 0.8650
334 A7W 0.8649
335 3MB 0.8649
336 67X 0.8647
337 L7T 0.8646
338 30G 0.8645
339 YIO 0.8640
340 DHB 0.8640
341 C8O 0.8639
342 XAZ 0.8637
343 BCK 0.8636
344 97T 0.8636
345 KUF 0.8636
346 6X9 0.8635
347 PDC 0.8635
348 8VE 0.8632
349 M3E 0.8632
350 DIN 0.8632
351 LZ2 0.8632
352 5RO 0.8630
353 NLA 0.8630
354 8HC 0.8629
355 ZYR 0.8629
356 NQ 0.8628
357 IHB 0.8627
358 J9Q 0.8627
359 KGK 0.8627
360 6ME 0.8627
361 DRG 0.8627
362 8MO 0.8627
363 FWB 0.8626
364 V55 0.8625
365 9UL 0.8625
366 B55 0.8622
367 9F8 0.8621
368 G12 0.8620
369 MVN 0.8619
370 1GN 0.8618
371 GLA 0.8618
372 GTZ 0.8616
373 OTW 0.8616
374 UNC 0.8612
375 KY3 0.8612
376 49O 0.8612
377 NID 0.8608
378 ALE 0.8607
379 4GP 0.8607
380 OAI 0.8606
381 SXS 0.8606
382 9PY 0.8604
383 NAG 0.8601
384 K6X 0.8598
385 4AV 0.8597
386 39U 0.8596
387 APS 0.8596
388 PXL 0.8594
389 EVO 0.8593
390 4NC 0.8588
391 XQI 0.8588
392 3Z8 0.8585
393 6R8 0.8585
394 M5H 0.8584
395 EUG 0.8583
396 4M4 0.8583
397 MHK 0.8581
398 ANC 0.8581
399 N3W 0.8581
400 MXX 0.8580
401 GF4 0.8578
402 B2T 0.8578
403 OCZ 0.8575
404 44V 0.8574
405 GL1 0.8574
406 2O6 0.8573
407 6QF 0.8571
408 4V2 0.8563
409 60Q 0.8563
410 I59 0.8561
411 IPD 0.8559
412 G6P 0.8558
413 WOE 0.8553
414 GM7 0.8547
415 6OT 0.8540
416 F0J 0.8539
417 M5N 0.8535
418 F5C 0.8526
419 5F5 0.8523
420 R8V 0.8518
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1WB4; Ligand: SXX; 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: 1wb4.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1WB4; Ligand: SXX; 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: 1wb4.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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