Receptor
PDB id Resolution Class Description Source Keywords
4AMW 1.9 Å EC: 4.2.2.13 CRYSTAL STRUCTURE OF THE GRACILARIOPSIS LEMANEIFORMIS ALPHA- GLUCAN LYASE COVALENT INTERMEDIATE COMPLEX WITH 5-FLUORO-IDF LUORIDE GRACILARIOPSIS LEMANEIFORMIS LYASE ANHYDROFRUCTOSE PATHWAY GLYCOSIDE HYDROLASE FAMILY 3SECONDARY CARBOHYDRATE BINDING SITE
Ref.: CRYSTAL STRUCTURE OF ALPHA-1,4-GLUCAN LYASE, A UNIQ GLYCOSIDE HYDROLASE FAMILY MEMBER WITH A NOVEL CATA MECHANISM. J.BIOL.CHEM. V. 288 26764 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1041;
A:1043;
D:1039;
B:1040;
A:1040;
A:1042;
D:1040;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
B9D C:1039;
B:1039;
A:1039;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
198.146 C6 H11 F O6 C([C@...
5DI D:1041;
 Valid;
 none;
 submit data
180.131 C6 H9 F O5 C1C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AMW 1.9 Å EC: 4.2.2.13 CRYSTAL STRUCTURE OF THE GRACILARIOPSIS LEMANEIFORMIS ALPHA- GLUCAN LYASE COVALENT INTERMEDIATE COMPLEX WITH 5-FLUORO-IDF LUORIDE GRACILARIOPSIS LEMANEIFORMIS LYASE ANHYDROFRUCTOSE PATHWAY GLYCOSIDE HYDROLASE FAMILY 3SECONDARY CARBOHYDRATE BINDING SITE
Ref.: CRYSTAL STRUCTURE OF ALPHA-1,4-GLUCAN LYASE, A UNIQ GLYCOSIDE HYDROLASE FAMILY MEMBER WITH A NOVEL CATA MECHANISM. J.BIOL.CHEM. V. 288 26764 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AMX - AFR C6 H9 F O5 C1C(=O)[C@....
2 4AMW - 5DI C6 H9 F O5 C1C(=O)[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AMX - AFR C6 H9 F O5 C1C(=O)[C@....
2 4AMW - 5DI C6 H9 F O5 C1C(=O)[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4AMX - AFR C6 H9 F O5 C1C(=O)[C@....
2 4AMW - 5DI C6 H9 F O5 C1C(=O)[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5DI; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 5DI 1 1
2 AFR 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 5DI; Similar ligands found: 347
No: Ligand Similarity coefficient
1 B0D 0.9601
2 CGB 0.9592
3 SOE 0.9492
4 FRU 0.9401
5 64K 0.9355
6 IFM 0.9344
7 SEJ 0.9339
8 ARB 0.9325
9 G3F 0.9309
10 XYP 0.9307
11 GLC 0.9306
12 8S0 0.9293
13 NOJ 0.9282
14 BDF 0.9267
15 PSV 0.9266
16 ZXD 0.9261
17 HIO 0.9251
18 BMA 0.9244
19 BGC 0.9221
20 MAN 0.9217
21 T9G 0.9213
22 DMJ 0.9210
23 4PW 0.9202
24 LCN 0.9202
25 FUC 0.9194
26 CN0 0.9193
27 ARW 0.9181
28 IFL 0.9180
29 DFU 0.9174
30 EXO 0.9172
31 GAL 0.9171
32 RIP 0.9170
33 XXR 0.9166
34 948 0.9163
35 BCU 0.9162
36 HXX 0.9160
37 AHB 0.9158
38 3DY 0.9155
39 RNS 0.9150
40 TAR 0.9150
41 SFU 0.9148
42 AHR 0.9146
43 GIV 0.9142
44 MFU 0.9138
45 MNM 0.9137
46 RAM 0.9133
47 FUF 0.9127
48 GXL 0.9119
49 ASO 0.9117
50 3SK 0.9112
51 CTS 0.9111
52 3U4 0.9108
53 GLT 0.9102
54 TLA 0.9101
55 PAF 0.9101
56 KDF 0.9098
57 DFB 0.9098
58 XYS 0.9097
59 DIG 0.9096
60 SJ5 0.9095
61 FA1 0.9089
62 G2F 0.9086
63 LGC 0.9082
64 XUL 0.9078
65 2AS 0.9077
66 H62 0.9073
67 GLF 0.9072
68 DZX 0.9069
69 6LW 0.9067
70 AOS 0.9066
71 ASC 0.9062
72 3MG 0.9057
73 LXC 0.9057
74 LRH 0.9056
75 3FH 0.9055
76 FUL 0.9045
77 KPL 0.9039
78 3HA 0.9037
79 6M4 0.9034
80 XLS 0.9034
81 RIB 0.9031
82 SWA 0.9028
83 BE2 0.9026
84 GLA 0.9025
85 ARA 0.9022
86 AZF 0.9022
87 GCS 0.9021
88 3RK 0.9020
89 OXZ 0.9017
90 2XX 0.9014
91 3CU 0.9014
92 MMA 0.9013
93 JZ4 0.9011
94 6F0 0.9011
95 LKA 0.9008
96 SYG 0.9008
97 1LN 0.9007
98 GRE 0.9006
99 KBG 0.9006
100 6M1 0.9001
101 3V4 0.9000
102 LFR 0.8998
103 2LP 0.8997
104 SAL 0.8995
105 LSA 0.8995
106 BDP 0.8993
107 FX1 0.8993
108 149 0.8991
109 94B 0.8991
110 PTO 0.8988
111 OAA 0.8986
112 FA3 0.8981
113 4XR 0.8978
114 PRZ 0.8978
115 34V 0.8977
116 DBX 0.8975
117 NOY 0.8975
118 PA1 0.8974
119 FUB 0.8972
120 EKZ 0.8970
121 FB1 0.8970
122 ROR 0.8968
123 ISD 0.8964
124 G5V 0.8964
125 QIC 0.8963
126 G4D 0.8959
127 TNE 0.8956
128 0MK 0.8955
129 RUU 0.8938
130 RPQ 0.8937
131 IP0 0.8937
132 PSJ 0.8935
133 GLO 0.8935
134 95Z 0.8933
135 7D2 0.8933
136 FBV 0.8933
137 FBT 0.8932
138 6KX 0.8930
139 3F0 0.8927
140 3WA 0.8927
141 GYP 0.8925
142 FPK 0.8923
143 SHG 0.8922
144 DGJ 0.8920
145 CIP 0.8916
146 X6X 0.8915
147 EHM 0.8914
148 ITN 0.8913
149 6HQ 0.8910
150 GAF 0.8906
151 9PY 0.8903
152 25W 0.8901
153 FYU 0.8896
154 1WD 0.8896
155 ASN 0.8894
156 YIO 0.8894
157 YTB 0.8892
158 IF7 0.8891
159 INS 0.8890
160 ASP 0.8888
161 TMH 0.8883
162 TTL 0.8882
163 PAV 0.8876
164 I1N 0.8875
165 EYK 0.8874
166 AUD 0.8874
167 7HP 0.8874
168 CRN 0.8872
169 ABE 0.8869
170 3M0 0.8868
171 JKE 0.8868
172 UEG 0.8864
173 WOO 0.8864
174 OA3 0.8861
175 SF9 0.8861
176 3SL 0.8858
177 CIZ 0.8855
178 HHA 0.8854
179 2FG 0.8854
180 O7U 0.8854
181 261 0.8854
182 ISE 0.8853
183 ZWZ 0.8853
184 K5W 0.8852
185 KBB 0.8851
186 RM4 0.8851
187 DBH 0.8849
188 TFU 0.8848
189 ICB 0.8848
190 CIT 0.8848
191 BZX 0.8845
192 MLT 0.8845
193 8EZ 0.8844
194 SF6 0.8843
195 X09 0.8842
196 4SV 0.8839
197 OAF 0.8837
198 URF 0.8836
199 RHU 0.8835
200 HPA 0.8835
201 N8P 0.8834
202 PXL 0.8831
203 ADE 0.8830
204 260 0.8827
205 4P0 0.8826
206 ES6 0.8824
207 6PC 0.8822
208 SRT 0.8820
209 7WV 0.8816
210 THE 0.8815
211 WBU 0.8814
212 BDR 0.8813
213 24B 0.8810
214 4AA 0.8808
215 JZ3 0.8808
216 329 0.8807
217 1AB 0.8805
218 FCA 0.8805
219 FCB 0.8805
220 2C2 0.8804
221 GOO 0.8803
222 XAN 0.8802
223 BTE 0.8798
224 GLU 0.8798
225 5RG 0.8796
226 GTQ 0.8796
227 D3M 0.8794
228 XM0 0.8793
229 51R 0.8789
230 FEH 0.8788
231 MWP 0.8788
232 SVD 0.8786
233 EDG 0.8785
234 4RW 0.8782
235 5M0 0.8780
236 RBL 0.8780
237 CAM 0.8779
238 NTM 0.8776
239 G6D 0.8776
240 5CU 0.8774
241 DOB 0.8771
242 RNT 0.8770
243 EDR 0.8769
244 5NU 0.8769
245 PEP 0.8769
246 PYG 0.8765
247 SNE 0.8765
248 MT5 0.8762
249 FLA 0.8758
250 GCB 0.8756
251 LDU 0.8754
252 JZ1 0.8754
253 DMV 0.8754
254 HA7 0.8749
255 PXM 0.8747
256 TAG 0.8744
257 2ZV 0.8743
258 2FT 0.8740
259 XYL 0.8739
260 82I 0.8738
261 CTL 0.8737
262 VNJ 0.8737
263 SVJ 0.8736
264 3XX 0.8736
265 ZZT 0.8732
266 FLC 0.8732
267 5AC 0.8726
268 1GN 0.8725
269 IT9 0.8722
270 DQA 0.8720
271 9TZ 0.8718
272 PRY 0.8718
273 EVA 0.8713
274 1LQ 0.8712
275 F5B 0.8708
276 IPM 0.8704
277 SKM 0.8703
278 FA0 0.8703
279 DOR 0.8700
280 1DV 0.8700
281 54G 0.8695
282 A09 0.8692
283 LMR 0.8690
284 ALL 0.8682
285 BSX 0.8678
286 BHA 0.8677
287 2H5 0.8676
288 4M0 0.8675
289 URQ 0.8673
290 IPB 0.8673
291 AGK 0.8672
292 IUP 0.8671
293 1U5 0.8669
294 APG 0.8663
295 M1A 0.8663
296 FUD 0.8662
297 KYD 0.8661
298 HMU 0.8661
299 PHT 0.8658
300 B53 0.8652
301 32O 0.8650
302 FDK 0.8648
303 FH2 0.8646
304 GIF 0.8645
305 3OC 0.8644
306 VAH 0.8639
307 KP6 0.8636
308 FSG 0.8635
309 GLG 0.8634
310 R2B 0.8634
311 FSW 0.8631
312 NDH 0.8630
313 Q6T 0.8624
314 IOM 0.8622
315 3DO 0.8616
316 CXF 0.8616
317 6CS 0.8616
318 N7P 0.8614
319 R1X 0.8613
320 ICF 0.8607
321 LYL 0.8604
322 GAG 0.8599
323 Z6J 0.8599
324 NSP 0.8596
325 9RW 0.8594
326 5MK 0.8589
327 FOT 0.8589
328 39A 0.8582
329 7N0 0.8569
330 10L 0.8569
331 TDR 0.8568
332 3MC 0.8568
333 AKH 0.8559
334 HY3 0.8557
335 IJZ 0.8555
336 PZA 0.8554
337 ENL 0.8553
338 HZP 0.8549
339 XXP 0.8546
340 CAX 0.8541
341 5Q0 0.8538
342 C2U 0.8537
343 1NP 0.8532
344 15L 0.8528
345 ISN 0.8521
346 JPZ 0.8520
347 5SG 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4AMW; Ligand: 5DI; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 4amw.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3L4U DSK 22.9714
2 5DKY NOJ 24.0799
3 4B9Z GLC GLC AC1 26.4382
4 3WEO GLC GLC GLC GLC GLC GLC AC1 28.5871
5 5HJO DGO Z61 33.7223
6 5H9O GLC 33.7223
7 3MKK GLC BGC 38.5886
8 3MKK BGC GLC 38.5886
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