Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IPA A:601;
A:603;
B:604;
D:602;
 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...
XYH A:499;
B:500;
C:501;
D:502;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Ki = 0.8 mM
194.12 C5 H8 N O7 [C@H]...
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: XYH; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 XYH 1 1
2 HDL 0.580645 0.970588
3 LLH 0.580645 0.970588
Similar Ligands (3D)
Ligand no: 1; Ligand: XYH; Similar ligands found: 282
No: Ligand Similarity coefficient
1 SOR 0.9575
2 FIX 0.9490
3 FUD 0.9433
4 DXG 0.9395
5 HQJ 0.9389
6 R20 0.9377
7 REL 0.9357
8 GLR 0.9327
9 CS2 0.9318
10 GCO 0.9296
11 SOL 0.9296
12 GLO 0.9280
13 MTL 0.9278
14 L5V 0.9257
15 LFC 0.9246
16 RAT 0.9221
17 AKG 0.9208
18 HA5 0.9184
19 RLG 0.9184
20 OGA 0.9165
21 M5E 0.9159
22 ICB 0.9157
23 61M 0.9151
24 PHE 0.9149
25 7Q1 0.9148
26 GLU 0.9143
27 FA3 0.9142
28 PPY 0.9129
29 1L5 0.9129
30 7QS 0.9124
31 TYR 0.9115
32 15N 0.9114
33 KDG 0.9106
34 RNT 0.9100
35 41K 0.9097
36 TLM 0.9084
37 S2G 0.9075
38 R2P 0.9072
39 QIC 0.9070
40 HIS 0.9066
41 C5A 0.9065
42 HL4 0.9047
43 LTM 0.9046
44 0QW 0.9045
45 56D 0.9045
46 XXP 0.9045
47 CUW 0.9044
48 FA1 0.9039
49 GLN 0.9028
50 2UB 0.9027
51 DPN 0.9015
52 DHY 0.9010
53 RNS 0.9006
54 ASC 0.8994
55 HJH 0.8991
56 OMD 0.8990
57 3BU 0.8989
58 ADA 0.8987
59 3MF 0.8986
60 SMN 0.8983
61 LPK 0.8982
62 NAG 0.8982
63 NCT 0.8975
64 DAL DAL 0.8972
65 S2P 0.8970
66 HFA 0.8970
67 SHI 0.8968
68 KMH 0.8964
69 FRU 0.8963
70 ENO 0.8962
71 E4P 0.8961
72 2HG 0.8959
73 3C4 0.8959
74 40F 0.8958
75 R1P 0.8952
76 CIT 0.8949
77 LGT 0.8940
78 HNK 0.8931
79 QUS 0.8930
80 FK8 0.8930
81 GDL 0.8928
82 M45 0.8927
83 3LR 0.8921
84 SD4 0.8921
85 HCI 0.8915
86 E1P 0.8914
87 C53 0.8913
88 A3M 0.8911
89 3HP 0.8905
90 DGL 0.8903
91 CAX 0.8901
92 SDD 0.8900
93 F34 0.8898
94 X1R 0.8897
95 0OC 0.8897
96 NGT 0.8894
97 GAE 0.8893
98 NFA 0.8893
99 TAG 0.8890
100 HL5 0.8886
101 8VR 0.8885
102 X1P 0.8885
103 TIH 0.8885
104 XLS 0.8884
105 9RW 0.8880
106 2FT 0.8879
107 15L 0.8878
108 SEP 0.8878
109 TOH 0.8874
110 B3U 0.8873
111 8SZ 0.8873
112 ISD 0.8872
113 DGN 0.8871
114 AMQ 0.8871
115 GZ2 0.8869
116 MES 0.8868
117 1BN 0.8864
118 8GL 0.8863
119 JQ5 0.8861
120 P58 0.8861
121 OHP 0.8860
122 HPV 0.8858
123 LY0 0.8857
124 1VK 0.8855
125 PO6 0.8851
126 9W5 0.8850
127 FLC 0.8849
128 7C3 0.8847
129 DIR 0.8846
130 DHI 0.8845
131 P7Y 0.8844
132 DEW 0.8843
133 AMH 0.8842
134 L14 0.8842
135 3YP 0.8842
136 J0Z 0.8842
137 3CR 0.8840
138 GVM 0.8837
139 XIZ 0.8836
140 DZA 0.8836
141 PPT 0.8834
142 Q9Z 0.8834
143 HF2 0.8833
144 S8D 0.8832
145 TZM 0.8832
146 11C 0.8831
147 DEE 0.8831
148 4PN 0.8827
149 7BC 0.8827
150 MAH 0.8826
151 SG3 0.8826
152 7OD 0.8825
153 DXP 0.8824
154 TAR 0.8823
155 3AL 0.8822
156 LYS 0.8821
157 MMS 0.8820
158 9RH 0.8817
159 TNX 0.8816
160 M74 0.8816
161 SSC 0.8816
162 P4F 0.8812
163 NGW 0.8812
164 DER 0.8808
165 YOF 0.8807
166 TPO 0.8806
167 N2Y 0.8806
168 AL0 0.8804
169 LSQ 0.8804
170 TYE 0.8802
171 DHM 0.8801
172 SAF 0.8801
173 OOG 0.8800
174 2BX 0.8799
175 XUL 0.8799
176 AHC 0.8798
177 KYN 0.8798
178 650 0.8797
179 AHN 0.8797
180 5WZ 0.8797
181 LX1 0.8796
182 AOS 0.8796
183 N9J 0.8794
184 6FZ 0.8788
185 P80 0.8786
186 GGB 0.8785
187 R9S 0.8785
188 B40 0.8784
189 ALA ALA 0.8784
190 5DL 0.8783
191 URQ 0.8782
192 SQV 0.8782
193 HIC 0.8781
194 7QD 0.8778
195 0A9 0.8776
196 ROR 0.8776
197 PSJ 0.8774
198 9YT 0.8769
199 2HC 0.8769
200 HPP 0.8769
201 3VW 0.8769
202 2AL 0.8768
203 1H1 0.8766
204 GRO 0.8763
205 GBN 0.8762
206 GC3 0.8761
207 HGA 0.8758
208 2D8 0.8757
209 XQI 0.8754
210 BHU 0.8750
211 TL6 0.8749
212 263 0.8748
213 3PG 0.8746
214 M3H 0.8743
215 K6H 0.8739
216 2IT 0.8737
217 BZQ 0.8736
218 6JN 0.8733
219 ABF 0.8729
220 PMF 0.8729
221 3QO 0.8723
222 5FN 0.8722
223 PAC 0.8719
224 FOC 0.8718
225 RP5 0.8715
226 TLA 0.8711
227 MUC 0.8709
228 4NG 0.8707
229 UN1 0.8706
230 PBN 0.8696
231 BRH 0.8696
232 QMP 0.8695
233 9J3 0.8694
234 HHI 0.8690
235 S7A 0.8689
236 RQD 0.8689
237 5FX 0.8688
238 RBL 0.8682
239 I4B 0.8682
240 DLY 0.8682
241 DYT 0.8677
242 URO 0.8676
243 NMH 0.8671
244 HMS 0.8669
245 0L1 0.8668
246 HQ9 0.8664
247 CXP 0.8664
248 DII 0.8663
249 IOP 0.8659
250 NGO 0.8657
251 HYA 0.8656
252 HG3 0.8649
253 DA3 0.8647
254 Q03 0.8647
255 XRX 0.8643
256 GRQ 0.8642
257 Z70 0.8639
258 HSX 0.8638
259 DAH 0.8637
260 LTT 0.8637
261 ZON 0.8637
262 SYC 0.8624
263 Q02 0.8613
264 PCS 0.8607
265 B85 0.8605
266 F9P 0.8597
267 8U3 0.8596
268 RUJ 0.8595
269 CLU 0.8595
270 MZT 0.8590
271 DE3 0.8589
272 2ED 0.8575
273 QY9 0.8573
274 K6V 0.8569
275 NLG 0.8564
276 MP5 0.8562
277 T2D 0.8556
278 H62 0.8546
279 KTA 0.8542
280 M44 0.8526
281 DS0 0.8522
282 IYR 0.8521
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
APoc FAQ
Feedback