Receptor
PDB id Resolution Class Description Source Keywords
2HJP 1.9 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PHOSPHONOPYRUVATE HYDROLASE COMPLEX WIT PHOSPHONOPYRUVATE AND MG++ VARIOVORAX SP. PHOSPHONOPYRUVATE HYDROLASE PHOSPHONOPYRUVATE PHOSPORUS-CACLEAVAGE PEP MUTASE/ISOCITRATE LYASE SUPERFAMILY HYDROLAS
Ref.: STRUCTURE AND KINETICS OF PHOSPHONOPYRUVATE HYDROLA VORIOVORAX SP. PAL2: NEW INSIGHT INTO THE DIVERGENC CATALYSIS WITHIN THE PEP MUTASE/ISOCITRATE LYASE SU BIOCHEMISTRY V. 45 11491 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:871;
A:875;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MG A:292;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
NA A:617;
Part of Protein;
none;
submit data
22.99 Na [Na+]
PPR A:291;
Valid;
none;
submit data
168.042 C3 H5 O6 P C(C(=...
XYS A:293;
Invalid;
none;
submit data
150.13 C5 H10 O5 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2DUA 2 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF PHOSPHONOPYRUVATE HYDROLASE COMPLEX WIT AND MG++ VARIOVORAX SP. PHOSPHONOPYRUVATE HYDROLASE PHOSPHONOPYRUVATE PHOSPHORUS-CBOND CLEAVAGE PEP MUTASE/ISOCITRATE LYASE SUPERFAMILY HYD
Ref.: STRUCTURE AND KINETICS OF PHOSPHONOPYRUVATE HYDROLA VORIOVORAX SP. PAL2: NEW INSIGHT INTO THE DIVERGENC CATALYSIS WITHIN THE PEP MUTASE/ISOCITRATE LYASE SU BIOCHEMISTRY V. 45 11491 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 2DUA Ki = 17 uM OXL C2 O4 C(=O)(C(=O....
2 2HJP - PPR C3 H5 O6 P C(C(=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 261 families.
1 2DUA Ki = 17 uM OXL C2 O4 C(=O)(C(=O....
2 2HJP - PPR C3 H5 O6 P C(C(=O)C(=....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1PYM - OXL C2 O4 C(=O)(C(=O....
2 1M1B Ki = 22 uM SPV C3 H4 O6 S C(C(=O)C(=....
3 1XG3 - PYR C3 H4 O3 CC(=O)C(=O....
4 2DUA Ki = 17 uM OXL C2 O4 C(=O)(C(=O....
5 2HJP - PPR C3 H5 O6 P C(C(=O)C(=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PPR; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PPR 1 1
2 PAE 0.571429 0.866667
3 KPA 0.5 0.875
4 DCO 0.5 0.722222
5 7VD 0.478261 0.806452
6 HPV 0.413793 0.903226
Similar Ligands (3D)
Ligand no: 1; Ligand: PPR; Similar ligands found: 447
No: Ligand Similarity coefficient
1 PEP 0.9964
2 3SL 0.9875
3 GZ3 0.9810
4 SPV 0.9777
5 R67 0.9767
6 PGA 0.9702
7 0V5 0.9661
8 X1S 0.9624
9 LLQ 0.9623
10 PMB 0.9584
11 LEU 0.9581
12 AL0 0.9565
13 ACH 0.9564
14 3PP 0.9557
15 FB2 0.9550
16 ASP 0.9545
17 ASN 0.9537
18 MLT 0.9527
19 PEQ 0.9525
20 LMR 0.9516
21 2PG 0.9508
22 1GP 0.9497
23 HL5 0.9476
24 GPJ 0.9472
25 GPF 0.9472
26 CRN 0.9465
27 OSE 0.9454
28 PGH 0.9436
29 OAA 0.9423
30 COI 0.9416
31 TLA 0.9416
32 13P 0.9410
33 DAS 0.9405
34 3PG 0.9401
35 G3P 0.9398
36 TEO 0.9393
37 GP9 0.9389
38 CYX 0.9387
39 1SA 0.9386
40 CIZ 0.9374
41 DS0 0.9362
42 IOM 0.9358
43 PSE 0.9356
44 AKG 0.9345
45 KVP 0.9337
46 PAH 0.9331
47 2RH 0.9323
48 98J 0.9320
49 UGC 0.9314
50 LTL 0.9310
51 SEP 0.9310
52 GLN 0.9308
53 PEZ 0.9307
54 QMP 0.9304
55 FBV 0.9304
56 GLU 0.9303
57 FUM 0.9299
58 G3H 0.9298
59 HG3 0.9297
60 3S5 0.9291
61 152 0.9291
62 HBU 0.9286
63 4NG 0.9285
64 ITN 0.9284
65 PMF 0.9282
66 SKG 0.9281
67 HX2 0.9281
68 XSP 0.9276
69 129 0.9272
70 CMS 0.9256
71 PC 0.9254
72 4MV 0.9253
73 MDN 0.9250
74 PAC 0.9249
75 MAE 0.9241
76 URP 0.9235
77 1DV 0.9229
78 SIN 0.9226
79 DGN 0.9223
80 173 0.9218
81 1SH 0.9212
82 40E 0.9210
83 BNS 0.9210
84 GUA 0.9208
85 DYA 0.9205
86 JYD 0.9205
87 GG6 0.9202
88 NIO 0.9201
89 FBW 0.9197
90 FCN 0.9197
91 MEV 0.9197
92 SRT 0.9195
93 DGL 0.9190
94 2IT 0.9190
95 QY9 0.9190
96 6PC 0.9190
97 TAR 0.9188
98 PIS 0.9187
99 PPV 0.9185
100 QDK 0.9183
101 FOC 0.9183
102 SVD 0.9182
103 BEN 0.9178
104 ISZ 0.9177
105 PBC 0.9177
106 AHB 0.9175
107 BEZ 0.9173
108 NCA 0.9173
109 PZA 0.9172
110 XCZ 0.9172
111 CFI 0.9171
112 4LR 0.9171
113 ORN 0.9171
114 OGA 0.9169
115 3LR 0.9168
116 BAM 0.9166
117 KMH 0.9164
118 G2H 0.9162
119 HDA 0.9158
120 SMN 0.9152
121 2PN 0.9151
122 RSO 0.9151
123 OPE 0.9146
124 IZC 0.9145
125 GRO 0.9145
126 PZI 0.9144
127 POP 0.9141
128 9X6 0.9137
129 1DQ 0.9133
130 NBZ 0.9133
131 TPA 0.9132
132 7N0 0.9130
133 ONL 0.9122
134 PLU 0.9118
135 GJZ 0.9116
136 IP8 0.9115
137 TPO 0.9114
138 TB6 0.9111
139 UNU 0.9110
140 GLY GLY 0.9110
141 2AS 0.9110
142 HPS 0.9106
143 A20 0.9096
144 HSO 0.9096
145 URQ 0.9092
146 FK8 0.9091
147 MLE 0.9091
148 HSE 0.9091
149 NM3 0.9088
150 RUJ 0.9086
151 S2G 0.9083
152 RNT 0.9081
153 B85 0.9081
154 8OZ 0.9078
155 OEG 0.9077
156 SYM 0.9076
157 S0H 0.9076
158 HIO 0.9074
159 DAL DAL 0.9072
160 2CO 0.9072
161 MZT 0.9069
162 SYC 0.9069
163 51R 0.9066
164 3V4 0.9065
165 HIS 0.9063
166 NM2 0.9063
167 THE 0.9062
168 FPY 0.9062
169 FBM 0.9061
170 XYL 0.9060
171 RB5 0.9060
172 PCA 0.9056
173 8EW 0.9055
174 6JN 0.9054
175 F9P 0.9052
176 NMG 0.9052
177 ZGL 0.9052
178 RMN 0.9050
179 2D8 0.9049
180 NXA 0.9049
181 RAT 0.9047
182 PRO 0.9045
183 CCE 0.9045
184 LY0 0.9044
185 GVM 0.9043
186 DYT 0.9039
187 ODV 0.9039
188 OEM 0.9033
189 P22 0.9032
190 5XB 0.9030
191 9ON 0.9026
192 H95 0.9025
193 DII 0.9025
194 2FT 0.9021
195 7WG 0.9021
196 BE2 0.9019
197 IQ0 0.9018
198 ICF 0.9017
199 CP 0.9015
200 6M4 0.9015
201 GAB 0.9015
202 3HP 0.9015
203 GLL 0.9014
204 9X7 0.9013
205 CCD 0.9013
206 M58 0.9012
207 7BC 0.9011
208 YCP 0.9011
209 KTA 0.9011
210 QSC 0.9011
211 TFB 0.9009
212 SS1 0.9006
213 PAF 0.9004
214 3HB 0.9002
215 VGL 0.9000
216 AT3 0.8998
217 MED 0.8996
218 SPA 0.8996
219 2HG 0.8993
220 SD4 0.8990
221 3YP 0.8990
222 3HG 0.8986
223 NVA 0.8986
224 OKG 0.8984
225 5FX 0.8984
226 MET 0.8982
227 MUC 0.8979
228 9RW 0.8978
229 GGL 0.8977
230 PEA 0.8975
231 OVV 0.8973
232 RTK 0.8971
233 XLS 0.8970
234 ILE 0.8970
235 I2M 0.8967
236 2PC 0.8967
237 SOL 0.8964
238 Q07 0.8963
239 NLE 0.8963
240 OHP 0.8962
241 KPL 0.8961
242 FA1 0.8958
243 7A8 0.8957
244 DAB 0.8957
245 ZBT 0.8955
246 SHF 0.8954
247 MRZ 0.8953
248 SC2 0.8950
249 RNS 0.8948
250 HCS 0.8948
251 R9M 0.8948
252 3OC 0.8947
253 UY7 0.8945
254 R9S 0.8945
255 NTN 0.8943
256 JZ5 0.8941
257 SAT 0.8940
258 RBL 0.8939
259 HZP 0.8936
260 0OC 0.8935
261 I4B 0.8935
262 911 0.8935
263 ROR 0.8934
264 HYP 0.8932
265 HCI 0.8932
266 4CS 0.8929
267 DAV 0.8927
268 PEL 0.8927
269 DCL 0.8927
270 N4B 0.8926
271 TZE 0.8926
272 VAL 0.8924
273 4NC 0.8920
274 SME 0.8920
275 69O 0.8919
276 XBT 0.8919
277 LNO 0.8918
278 CHH 0.8916
279 THR 0.8916
280 PCT 0.8911
281 SNE 0.8908
282 DHS 0.8904
283 AC6 0.8904
284 6NA 0.8903
285 HY1 0.8902
286 R2P 0.8901
287 JZ7 0.8901
288 CXP 0.8900
289 9TY 0.8897
290 2TQ 0.8896
291 0VT 0.8896
292 OTR 0.8896
293 EHM 0.8895
294 51F 0.8895
295 4XR 0.8894
296 UYA 0.8889
297 SOR 0.8889
298 FSG 0.8888
299 IHG 0.8887
300 2AL 0.8885
301 PBE 0.8885
302 M6W 0.8884
303 KMT 0.8880
304 HSM 0.8880
305 AG2 0.8876
306 DHI 0.8875
307 HHI 0.8872
308 271 0.8871
309 HYA 0.8871
310 3SK 0.8870
311 8EZ 0.8868
312 449 0.8867
313 23B 0.8867
314 FBJ 0.8867
315 TZL 0.8866
316 AC5 0.8864
317 9YL 0.8863
318 HY3 0.8863
319 TMH 0.8860
320 APG 0.8859
321 TIU 0.8859
322 CXF 0.8859
323 VAH 0.8857
324 OAF 0.8857
325 MEQ 0.8854
326 GYE 0.8853
327 3AB 0.8853
328 60P 0.8853
329 XUL 0.8853
330 T2C 0.8852
331 273 0.8851
332 KIV 0.8846
333 PG3 0.8845
334 R1X 0.8844
335 HMS 0.8842
336 TIH 0.8839
337 QFH 0.8837
338 LYS 0.8837
339 MPD 0.8837
340 R2B 0.8836
341 AMC 0.8831
342 3BU 0.8829
343 IXW 0.8827
344 ASC 0.8825
345 B40 0.8823
346 DMV 0.8822
347 XX2 0.8822
348 3AL 0.8818
349 FEH 0.8814
350 I38 0.8810
351 C21 0.8809
352 HF2 0.8808
353 9SE 0.8808
354 PPY 0.8808
355 HFA 0.8803
356 NMJ 0.8802
357 PRA 0.8800
358 GLO 0.8799
359 8GC 0.8799
360 1DU 0.8795
361 TAG 0.8794
362 HGA 0.8792
363 MRY 0.8791
364 ABU 0.8789
365 FP1 0.8785
366 HTX 0.8784
367 49F 0.8781
368 3QM 0.8779
369 3MV 0.8777
370 ALO 0.8777
371 SDD 0.8775
372 5HY 0.8772
373 BNF 0.8771
374 AC0 0.8770
375 LUQ 0.8767
376 41K 0.8766
377 LDU 0.8765
378 LEA 0.8765
379 DPN 0.8764
380 DPR 0.8764
381 K6H 0.8761
382 C5A 0.8760
383 DPF 0.8759
384 LPK 0.8756
385 IPM 0.8755
386 FUD 0.8754
387 9J3 0.8754
388 RUU 0.8754
389 LYN 0.8752
390 CSS 0.8752
391 Q02 0.8752
392 AOS 0.8748
393 PRS 0.8747
394 MTL 0.8746
395 PHE 0.8744
396 4HP 0.8744
397 LER 0.8742
398 AKB 0.8740
399 N8P 0.8731
400 IFL 0.8728
401 ALA ALA 0.8725
402 54D 0.8723
403 PSJ 0.8722
404 JZ4 0.8721
405 1P3 0.8721
406 MSE 0.8719
407 K7M 0.8719
408 1LN 0.8711
409 ISD 0.8706
410 GLY ALA 0.8705
411 E4P 0.8701
412 X1R 0.8700
413 261 0.8689
414 IMR 0.8687
415 NK1 0.8686
416 BHH 0.8685
417 ACA 0.8685
418 PBA 0.8685
419 4SV 0.8684
420 32O 0.8678
421 BSX 0.8678
422 DTL 0.8677
423 EDG 0.8677
424 2LP 0.8672
425 IT2 0.8668
426 GOJ 0.8663
427 MNM 0.8649
428 J0Z 0.8647
429 SSN 0.8646
430 M45 0.8642
431 KDG 0.8638
432 5HN 0.8620
433 1X4 0.8608
434 FOM 0.8608
435 BE7 0.8606
436 LRH 0.8605
437 BDF 0.8602
438 GTK 0.8598
439 CEE 0.8588
440 GCO 0.8588
441 L3Q 0.8584
442 AEG 0.8565
443 DTU 0.8565
444 6CS 0.8555
445 ICB 0.8547
446 NYL 0.8542
447 CIT 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2DUA; Ligand: OXL; 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: 2dua.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2DUA; Ligand: OXL; 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: 2dua.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2DUA; Ligand: OXL; 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: 2dua.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2DUA; Ligand: OXL; 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: 2dua.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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