Receptor
PDB id Resolution Class Description Source Keywords
2V5K 2.2 Å EC: 4.1.2.- CLASS II ALDOLASE HPCH - MAGNESIUM - OXAMATE COMPLEX ESCHERICHIA COLI LYASE CLASS II ALDOLASE HOMOPROTOCATECHUATE AROMATIC DEGRAROMATIC HYDROCARBONS CATABOLISMHOMOPROTOCATECHUATE
Ref.: STRUCTURE AND MECHANISM OF HPCH: A METAL ION DEPEND CLASS II ALDOLASE FROM THE HOMOPROTOCATECHUATE DEGR PATHWAY OF ESCHERICHIA COLI. J.MOL.BIOL. V. 373 866 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:301;
B:301;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
24.305 Mg [Mg+2...
OXM A:302;
B:302;
 Valid;
Valid;
 none;
none;
 submit data
89.05 C2 H3 N O3 C(=O)...
PO4 A:1260;
B:1260;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2V5K 2.2 Å EC: 4.1.2.- CLASS II ALDOLASE HPCH - MAGNESIUM - OXAMATE COMPLEX ESCHERICHIA COLI LYASE CLASS II ALDOLASE HOMOPROTOCATECHUATE AROMATIC DEGRAROMATIC HYDROCARBONS CATABOLISMHOMOPROTOCATECHUATE
Ref.: STRUCTURE AND MECHANISM OF HPCH: A METAL ION DEPEND CLASS II ALDOLASE FROM THE HOMOPROTOCATECHUATE DEGR PATHWAY OF ESCHERICHIA COLI. J.MOL.BIOL. V. 373 866 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2V5K - OXM C2 H3 N O3 C(=O)(C(=O....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2V5K - OXM C2 H3 N O3 C(=O)(C(=O....
2 4B5V - PYR C3 H4 O3 CC(=O)C(=O....
3 4B5T - 2KT C4 H6 O3 CCC(=O)C(=....
4 4B5W Kd = 26.9 mM PYR C3 H4 O3 CC(=O)C(=O....
5 4B5S - PYR C3 H4 O3 CC(=O)C(=O....
6 4B5U - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2V5K - OXM C2 H3 N O3 C(=O)(C(=O....
2 2VWT - PYR C3 H4 O3 CC(=O)C(=O....
3 4B5V - PYR C3 H4 O3 CC(=O)C(=O....
4 4B5T - 2KT C4 H6 O3 CCC(=O)C(=....
5 4B5W Kd = 26.9 mM PYR C3 H4 O3 CC(=O)C(=O....
6 4B5S - PYR C3 H4 O3 CC(=O)C(=O....
7 4B5U - PYR C3 H4 O3 CC(=O)C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OXM; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 OXM 1 1
2 MLM 0.466667 0.607143
3 PYM 0.461538 0.636364
4 HGY 0.4 0.904762
Similar Ligands (3D)
Ligand no: 1; Ligand: OXM; Similar ligands found: 380
No: Ligand Similarity coefficient
1 PYR 1.0000
2 5Y9 1.0000
3 HBR 1.0000
4 HBS 1.0000
5 NIS 1.0000
6 ALQ 1.0000
7 NAK 1.0000
8 BUO 1.0000
9 DAL 1.0000
10 ALA 1.0000
11 OXD 1.0000
12 2OP 1.0000
13 LAC 1.0000
14 OXL 1.0000
15 1AC 0.9885
16 MB3 0.9870
17 3ZS 0.9839
18 TF4 0.9811
19 DXX 0.9803
20 GOA 0.9797
21 FAH 0.9793
22 BU4 0.9792
23 39J 0.9768
24 THR 0.9753
25 AOA 0.9751
26 DGY 0.9749
27 03W 0.9749
28 3OH 0.9744
29 GLY 0.9733
30 PPI 0.9720
31 BAQ 0.9712
32 DE2 0.9703
33 KSW 0.9698
34 6SP 0.9696
35 DSN 0.9696
36 B20 0.9695
37 0PY 0.9689
38 GBL 0.9688
39 GLV 0.9688
40 NIE 0.9681
41 BNZ 0.9680
42 1CB 0.9680
43 HOW 0.9680
44 HUI 0.9680
45 3PY 0.9679
46 P1R 0.9679
47 HSL 0.9678
48 GOL 0.9672
49 BAL 0.9670
50 MMZ 0.9668
51 2RA 0.9665
52 2KT 0.9659
53 SER 0.9658
54 2AI 0.9656
55 3TR 0.9655
56 4AX 0.9654
57 7EX 0.9648
58 HAE 0.9648
59 DMI 0.9647
60 KG7 0.9644
61 HIU 0.9640
62 ATQ 0.9640
63 R3W 0.9637
64 PHZ 0.9634
65 1MZ 0.9631
66 SAR 0.9631
67 DBB 0.9629
68 AMT 0.9628
69 ALF 0.9628
70 3MT 0.9621
71 J3K 0.9620
72 4MZ 0.9617
73 A3B 0.9615
74 2MZ 0.9611
75 BMD 0.9609
76 MR3 0.9607
77 TRI 0.9606
78 PZO 0.9605
79 SMB 0.9605
80 AKR 0.9597
81 2A3 0.9594
82 CYS 0.9588
83 DTI 0.9587
84 2A1 0.9582
85 BUA 0.9578
86 MZY 0.9570
87 DCY 0.9564
88 C2N 0.9564
89 AGU 0.9559
90 BUQ 0.9557
91 F50 0.9553
92 F3V 0.9551
93 5MP 0.9549
94 NHY 0.9548
95 HUH 0.9546
96 HVB 0.9540
97 5KX 0.9537
98 HVK 0.9535
99 IMD 0.9526
100 LGA 0.9508
101 MGX 0.9506
102 61G 0.9504
103 IPH 0.9503
104 2AP 0.9501
105 ABA 0.9498
106 HRZ 0.9492
107 A2Q 0.9491
108 CXL 0.9488
109 CYH 0.9488
110 MLI 0.9484
111 C5J 0.9482
112 HAI 0.9479
113 XAP 0.9470
114 TAY 0.9469
115 JZ6 0.9468
116 NMU 0.9465
117 MBN 0.9465
118 HYN 0.9465
119 3AP 0.9456
120 3GR 0.9453
121 PPF 0.9445
122 3CL 0.9441
123 4AP 0.9432
124 TSZ 0.9429
125 3BB 0.9427
126 ATO 0.9424
127 L60 0.9424
128 9PO 0.9423
129 ES3 0.9413
130 9A4 0.9411
131 2IM 0.9410
132 3ZQ 0.9405
133 40O 0.9396
134 HLT 0.9395
135 BYZ 0.9390
136 WOT 0.9386
137 93B 0.9378
138 CP2 0.9377
139 DMG 0.9373
140 MEU 0.9365
141 EGD 0.9360
142 MLA 0.9354
143 CAQ 0.9350
144 BUB 0.9346
145 BRP 0.9345
146 BXA 0.9338
147 SLP 0.9338
148 DTL 0.9338
149 V1L 0.9331
150 L89 0.9329
151 GXV 0.9329
152 192 0.9324
153 PXO 0.9318
154 8LG 0.9315
155 2HA 0.9313
156 76X 0.9311
157 93Q 0.9311
158 ETF 0.9307
159 XIX 0.9307
160 FP2 0.9306
161 23W 0.9302
162 1AN 0.9301
163 MRY 0.9294
164 GXE 0.9285
165 2AF 0.9285
166 JZ0 0.9279
167 MTG 0.9277
168 92Z 0.9275
169 938 0.9272
170 BXO 0.9271
171 PYZ 0.9269
172 PIH 0.9268
173 4XX 0.9266
174 BEW 0.9266
175 24T 0.9264
176 HHN 0.9262
177 1BP 0.9260
178 3HR 0.9259
179 MZ0 0.9256
180 4DX 0.9255
181 8CL 0.9253
182 3HL 0.9244
183 OXE 0.9239
184 CEJ 0.9238
185 IVA 0.9236
186 LER 0.9235
187 J1Z 0.9228
188 H3M 0.9224
189 CHT 0.9218
190 E60 0.9217
191 HV2 0.9217
192 TFB 0.9211
193 2CH 0.9206
194 TCV 0.9204
195 TTO 0.9204
196 TMZ 0.9199
197 FJO 0.9195
198 HGW 0.9191
199 AAE 0.9190
200 HTS 0.9185
201 NVI 0.9185
202 285 0.9167
203 IQ0 0.9161
204 MMU 0.9160
205 TMT 0.9156
206 FW5 0.9148
207 6X8 0.9145
208 25T 0.9142
209 PRI 0.9136
210 YAN 0.9135
211 280 0.9135
212 HPY 0.9097
213 PRS 0.9084
214 26D 0.9078
215 8X3 0.9077
216 FMS 0.9071
217 URA 0.9069
218 DUC 0.9067
219 TFS 0.9066
220 TAU 0.9065
221 1DH 0.9064
222 CYT 0.9060
223 BAE 0.9058
224 4JU 0.9055
225 2HE 0.9051
226 DTU 0.9050
227 ITU 0.9045
228 RP7 0.9044
229 DCD 0.9044
230 AKB 0.9038
231 HSW 0.9030
232 FOA 0.9029
233 LG3 0.9029
234 8GF 0.9024
235 BVG 0.9020
236 RCO 0.9020
237 SSN 0.9019
238 278 0.9018
239 D2P 0.9017
240 ALO 0.9016
241 KIV 0.9016
242 P2D 0.9014
243 PRO 0.9009
244 EDO 0.9002
245 VAL 0.9001
246 2HP 0.9000
247 DPR 0.8997
248 2PC 0.8995
249 FCN 0.8993
250 BVC 0.8992
251 2EZ 0.8988
252 ODV 0.8985
253 LG5 0.8985
254 CRS 0.8980
255 IDH 0.8979
256 POA 0.8974
257 284 0.8972
258 HVQ 0.8969
259 PYC 0.8965
260 25R 0.8957
261 4CH 0.8951
262 PAE 0.8946
263 BVF 0.8944
264 ICN 0.8943
265 CIG 0.8940
266 ETM 0.8938
267 DTT 0.8936
268 1XX 0.8932
269 3CH 0.8925
270 VSO 0.8922
271 TZC 0.8922
272 JBN 0.8920
273 PCR 0.8916
274 T2C 0.8913
275 HQE 0.8909
276 RSF 0.8904
277 DA1 0.8903
278 P7I 0.8902
279 LG4 0.8898
280 9X7 0.8896
281 2MH 0.8894
282 ECE 0.8891
283 HEW 0.8889
284 SYN 0.8888
285 JAB 0.8888
286 MAK 0.8882
287 B3R 0.8881
288 NCM 0.8880
289 PLQ 0.8876
290 HGQ 0.8875
291 PXY 0.8873
292 4JN 0.8871
293 FPN 0.8871
294 MSF 0.8871
295 FUS 0.8865
296 BML 0.8864
297 HHQ 0.8860
298 HCS 0.8857
299 TP5 0.8849
300 TAN 0.8846
301 265 0.8842
302 4H2 0.8838
303 M3T 0.8837
304 8FH 0.8833
305 CSS 0.8833
306 4HS 0.8818
307 YHO 0.8812
308 CNH 0.8809
309 DAB 0.8801
310 IOL 0.8796
311 TMO 0.8790
312 PUT 0.8788
313 TBU 0.8788
314 TDR 0.8784
315 ICP 0.8779
316 03S 0.8779
317 ICC 0.8778
318 TB0 0.8776
319 URF 0.8771
320 282 0.8771
321 BF4 0.8770
322 273 0.8767
323 GB 0.8766
324 APY 0.8764
325 4HO 0.8760
326 1MC 0.8756
327 3MC 0.8752
328 BRJ 0.8751
329 1DU 0.8749
330 27Y 0.8748
331 HSE 0.8738
332 A1U 0.8736
333 WBU 0.8735
334 FPY 0.8733
335 MMQ 0.8728
336 MCT 0.8728
337 2PA 0.8727
338 5MH 0.8724
339 FLM 0.8724
340 NEQ 0.8721
341 MWM 0.8721
342 XYD 0.8719
343 GVH 0.8716
344 AMC 0.8715
345 FFP 0.8713
346 MWJ 0.8713
347 4CL 0.8712
348 PO4 0.8701
349 0R1 0.8698
350 MZG 0.8696
351 JZ2 0.8692
352 1PT 0.8686
353 4ZE 0.8683
354 5UC 0.8681
355 SMV 0.8678
356 FPO 0.8677
357 ABN 0.8673
358 AXO 0.8672
359 CP 0.8671
360 4JJ 0.8669
361 BZF 0.8668
362 9CL 0.8668
363 1MR 0.8664
364 ACT 0.8663
365 ISU 0.8654
366 HBX 0.8651
367 DEN 0.8646
368 OSM 0.8645
369 PYG 0.8644
370 ACM 0.8644
371 C21 0.8642
372 AF3 0.8637
373 FPI 0.8630
374 NBE 0.8629
375 PY7 0.8620
376 PYJ 0.8620
377 MBD 0.8614
378 MTD 0.8610
379 JZ3 0.8604
380 SEY 0.8550
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2V5K; Ligand: OXM; 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: 2v5k.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2V5K; Ligand: OXM; 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: 2v5k.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2V5K; Ligand: OXM; 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: 2v5k.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2V5K; Ligand: OXM; 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: 2v5k.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2V5K; Ligand: OXM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2v5k.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2V5K; Ligand: OXM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2v5k.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback