Receptor
PDB id Resolution Class Description Source Keywords
1ECQ 2 Å EC: 4.2.1.40 E. COLI GLUCARATE DEHYDRATASE BOUND TO 4-DEOXYGLUCARATE ESCHERICHIA COLI GLUCARATE DEHYDRATASE ENOLASE ENZYME SUPERFAMILY TIM BARREL (BETA/ALPHA)7BETA BARREL LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: CRYSTALLOGRAPHIC AND MUTAGENESIS STUDI REACTION CATALYZED BY D-GLUCARATE DEHYDRATASE FROM ESCHERICHIA COLI. BIOCHEMISTRY V. 39 4590 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXG A:499;
B:500;
C:501;
D:502;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 1 mM
192.124 C6 H8 O7 C([C@...
IPA A:602;
B:603;
C:604;
D:601;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
60.095 C3 H8 O CC(C)...
MG A:498;
B:498;
C:498;
D:498;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EC9 2 Å EC: 4.2.1.40 E. COLI GLUCARATE DEHYDRATASE BOUND TO XYLAROHYDROXAMATE ESCHERICHIA COLI GLUCARATE DEHYDRATASE ENOLASE ENZYME SUPERFAMILY TIM BARREL (BETA/ALPHA)7BETA BARREL LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: CRYSTALLOGRAPHIC AND MUTAGENESIS STUDI REACTION CATALYZED BY D-GLUCARATE DEHYDRATASE FROM ESCHERICHIA COLI. BIOCHEMISTRY V. 39 4590 2000
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EC9 Ki = 0.8 mM XYH C5 H8 N O7 [C@H]([C@@....
2 1JDF - GLR C6 H6 O7 C([C@@H]([....
3 1EC8 - GLR C6 H6 O7 C([C@@H]([....
4 1ECQ Ki = 1 mM DXG C6 H8 O7 C([C@@H]([....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EC9 Ki = 0.8 mM XYH C5 H8 N O7 [C@H]([C@@....
2 1JDF - GLR C6 H6 O7 C([C@@H]([....
3 1EC8 - GLR C6 H6 O7 C([C@@H]([....
4 1ECQ Ki = 1 mM DXG C6 H8 O7 C([C@@H]([....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1EC9 Ki = 0.8 mM XYH C5 H8 N O7 [C@H]([C@@....
2 1JDF - GLR C6 H6 O7 C([C@@H]([....
3 1EC8 - GLR C6 H6 O7 C([C@@H]([....
4 1ECQ Ki = 1 mM DXG C6 H8 O7 C([C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DXG; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 DXG 1 1
2 THE 0.482759 0.791667
3 GLR 0.4 0.952381
Similar Ligands (3D)
Ligand no: 1; Ligand: DXG; Similar ligands found: 347
No: Ligand Similarity coefficient
1 KDG 0.9574
2 7UC 0.9396
3 XYH 0.9395
4 LLH 0.9385
5 GCO 0.9373
6 M5E 0.9372
7 UN1 0.9367
8 E79 0.9353
9 GAE 0.9349
10 API 0.9338
11 HFA 0.9328
12 PHE 0.9297
13 DER 0.9296
14 PPY 0.9290
15 3QO 0.9221
16 ENO 0.9215
17 M6H 0.9193
18 REL 0.9185
19 ARG 0.9185
20 SOR 0.9182
21 TYR 0.9171
22 PCS 0.9171
23 OOG 0.9169
24 M74 0.9143
25 3PG 0.9128
26 KYN 0.9125
27 KPA 0.9122
28 11C 0.9120
29 E8U 0.9115
30 RLG 0.9114
31 TRP 0.9110
32 HGA 0.9109
33 DZA 0.9106
34 NFA 0.9105
35 FHC 0.9103
36 HPP 0.9101
37 56D 0.9101
38 LGT 0.9097
39 LX1 0.9096
40 LPK 0.9095
41 DPN 0.9089
42 9YT 0.9087
43 BZQ 0.9087
44 SMN 0.9081
45 0A9 0.9076
46 HIS 0.9075
47 61M 0.9070
48 E4P 0.9068
49 CIR 0.9062
50 D5X 0.9055
51 TIH 0.9050
52 XRX 0.9047
53 CS2 0.9044
54 E1P 0.9044
55 P4F 0.9041
56 N9J 0.9041
57 GLO 0.9038
58 E0O 0.9038
59 SOL 0.9037
60 MF3 0.9037
61 P58 0.9030
62 EGV 0.9028
63 AKG 0.9025
64 APG 0.9025
65 4TB 0.9023
66 4ZD 0.9023
67 MES 0.9022
68 ILO 0.9022
69 9SE 0.9021
70 40F 0.9020
71 HCI 0.9020
72 7QS 0.9018
73 LY0 0.9017
74 N2Y 0.9016
75 Q03 0.9013
76 DTY 0.9009
77 1L5 0.9002
78 HHH 0.9002
79 3YP 0.9001
80 TPO 0.9001
81 1BN 0.9000
82 2NP 0.8997
83 R2P 0.8997
84 LFC 0.8994
85 O45 0.8991
86 TZM 0.8991
87 2D8 0.8988
88 B3U 0.8988
89 9RW 0.8987
90 PRO GLY 0.8983
91 41K 0.8981
92 5WZ 0.8978
93 HHI 0.8974
94 HX8 0.8973
95 RAT 0.8971
96 GLU 0.8971
97 HXY 0.8971
98 GLN 0.8970
99 C5A 0.8970
100 OGA 0.8969
101 9W5 0.8968
102 SSC 0.8963
103 ISA 0.8961
104 KMH 0.8959
105 RQD 0.8958
106 1PS 0.8957
107 S7A 0.8953
108 6J5 0.8950
109 5XB 0.8946
110 DLY 0.8944
111 2FM 0.8944
112 RES 0.8941
113 7Q1 0.8941
114 XIZ 0.8940
115 TX4 0.8940
116 ALA ALA 0.8938
117 4BF 0.8936
118 AHL 0.8935
119 DAR 0.8934
120 LSQ 0.8934
121 2BX 0.8933
122 DAH 0.8933
123 DYT 0.8933
124 HL4 0.8931
125 152 0.8930
126 HF2 0.8929
127 SEP 0.8928
128 Q06 0.8928
129 DHI 0.8928
130 7C3 0.8928
131 3VW 0.8928
132 3CR 0.8927
133 PDC 0.8925
134 XDE 0.8924
135 GGB 0.8919
136 CXP 0.8918
137 CH8 0.8918
138 TOH 0.8915
139 2IT 0.8915
140 YIE 0.8912
141 DGL 0.8912
142 PUE 0.8911
143 DGN 0.8910
144 LXP 0.8909
145 6HO 0.8908
146 ENW 0.8907
147 S8V 0.8905
148 LVD 0.8903
149 54F 0.8901
150 FUD 0.8900
151 PO6 0.8899
152 B09 0.8898
153 5OY 0.8897
154 7QD 0.8896
155 4OG 0.8894
156 7O4 0.8891
157 DA3 0.8887
158 7BC 0.8886
159 DEZ 0.8886
160 DAL DAL 0.8884
161 XRS 0.8882
162 SYM 0.8882
163 TYC 0.8881
164 JZA 0.8879
165 0L1 0.8878
166 ONL 0.8876
167 3C4 0.8876
168 K7M 0.8875
169 SAF 0.8874
170 LL2 0.8874
171 SHI 0.8872
172 J0Z 0.8870
173 FK8 0.8869
174 LUQ 0.8868
175 PSJ 0.8867
176 QUS 0.8867
177 TYE 0.8861
178 LYS 0.8860
179 X6P 0.8860
180 DXP 0.8860
181 I2E 0.8859
182 DLT 0.8858
183 MJ5 0.8858
184 Q04 0.8857
185 B3M 0.8854
186 EN1 0.8854
187 MAH 0.8852
188 C53 0.8851
189 DIR 0.8849
190 58X 0.8848
191 FIX 0.8848
192 26P 0.8848
193 Z70 0.8843
194 2UB 0.8842
195 HNK 0.8842
196 BGT 0.8839
197 JX7 0.8838
198 HIC 0.8837
199 5LD 0.8836
200 ICT 0.8835
201 GGL 0.8833
202 1X4 0.8831
203 S2P 0.8831
204 IVL 0.8831
205 PQT 0.8828
206 P7Y 0.8827
207 FPL 0.8827
208 5PV 0.8824
209 JFM 0.8823
210 TAG 0.8823
211 9ON 0.8822
212 SDD 0.8820
213 2C0 0.8820
214 DHY 0.8819
215 AHN 0.8817
216 ATX 0.8817
217 FOC 0.8816
218 A29 0.8815
219 MTL 0.8810
220 3BU 0.8807
221 ALE 0.8807
222 NPI 0.8805
223 GVM 0.8805
224 2HG 0.8804
225 R9J 0.8799
226 AHC 0.8795
227 M45 0.8793
228 TLM 0.8787
229 TZP 0.8787
230 9GB 0.8786
231 AL0 0.8785
232 P80 0.8782
233 PBA 0.8781
234 S2G 0.8780
235 IAR 0.8779
236 XI7 0.8776
237 PMF 0.8775
238 0A1 0.8775
239 FOM 0.8774
240 650 0.8771
241 A3M 0.8769
242 4Z1 0.8768
243 I38 0.8766
244 1AE 0.8765
245 Q9Z 0.8763
246 CUW 0.8762
247 GNW 0.8760
248 AOS 0.8759
249 NNH 0.8759
250 CFA 0.8758
251 PPT 0.8757
252 6HN 0.8757
253 HDL 0.8755
254 BHU 0.8755
255 Q02 0.8755
256 HJ7 0.8753
257 4PN 0.8753
258 ZZU 0.8750
259 7OD 0.8750
260 YOF 0.8748
261 R5P 0.8746
262 ENV 0.8745
263 OJD 0.8744
264 BTM 0.8743
265 PML 0.8737
266 4VY 0.8737
267 5DL 0.8735
268 FF3 0.8734
269 GLY GLY GLY 0.8730
270 4TP 0.8728
271 BRH 0.8727
272 JQ5 0.8727
273 HPV 0.8727
274 2JJ 0.8726
275 DHM 0.8723
276 1FD 0.8723
277 B40 0.8720
278 4HP 0.8720
279 HJH 0.8717
280 FLC 0.8716
281 GTK 0.8712
282 PFF 0.8711
283 CCB 0.8706
284 RGP 0.8704
285 5DS 0.8704
286 RNT 0.8704
287 848 0.8702
288 K80 0.8694
289 PBN 0.8688
290 36M 0.8682
291 3LR 0.8681
292 S0W 0.8681
293 3HG 0.8680
294 7UZ 0.8678
295 NF3 0.8676
296 MMS 0.8675
297 8GL 0.8675
298 HSX 0.8672
299 F98 0.8670
300 8OZ 0.8668
301 URO 0.8668
302 MZT 0.8668
303 IYR 0.8667
304 8SZ 0.8666
305 D3G 0.8665
306 37E 0.8664
307 3MF 0.8663
308 3QM 0.8661
309 X1R 0.8660
310 AFS 0.8660
311 B41 0.8659
312 SB7 0.8658
313 22F 0.8658
314 2FT 0.8656
315 RA7 0.8652
316 ALA LEU 0.8651
317 HMS 0.8649
318 MP5 0.8644
319 GVA 0.8643
320 269 0.8642
321 9RH 0.8638
322 SG3 0.8637
323 RJY 0.8632
324 R9M 0.8631
325 QLI 0.8627
326 2HC 0.8624
327 MEQ 0.8620
328 6FG 0.8610
329 LYN 0.8603
330 BL0 0.8599
331 3IP 0.8599
332 NK5 0.8599
333 SLY 0.8597
334 OA1 0.8594
335 MVH 0.8593
336 6JN 0.8589
337 HBU 0.8589
338 GRF 0.8586
339 QFJ 0.8578
340 9VQ 0.8574
341 D2G 0.8571
342 HL5 0.8559
343 HNM 0.8553
344 2OR 0.8549
345 MLY 0.8525
346 UA5 0.8524
347 IC9 0.8513
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1EC9; Ligand: XYH; 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: 1ec9.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1EC9; Ligand: XYH; 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: 1ec9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1EC9; Ligand: XYH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1ec9.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1EC9; Ligand: XYH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ec9.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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