Receptor
PDB id Resolution Class Description Source Keywords
3CXO 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF L-RHAMNONATE DEHYDRATASE FROM SALMONELLA TYPHIMURIUM COMPLEXED WITH MG AND 3-DEOXY-L- R HAMNONATE SALMONELLA TYPHIMURIUM LT2 L-RHAMNONATE DEHYDRATASE ENOLASE SUPERFAMILY 3-DEOXY-L- RHAMNONATE LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: L-RHAMNONATE DEHYDRATASE. BIOCHEMISTRY V. 47 9944 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1N5 B:502;
Valid;
none;
submit data
178.183 C7 H14 O5 C(C[C...
3LR A:501;
Valid;
none;
submit data
164.156 C6 H12 O5 C[C@@...
MG A:500;
B:500;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CXO 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF L-RHAMNONATE DEHYDRATASE FROM SALMONELLA TYPHIMURIUM COMPLEXED WITH MG AND 3-DEOXY-L- R HAMNONATE SALMONELLA TYPHIMURIUM LT2 L-RHAMNONATE DEHYDRATASE ENOLASE SUPERFAMILY 3-DEOXY-L- RHAMNONATE LYASE
Ref.: EVOLUTION OF ENZYMATIC ACTIVITIES IN THE ENOLASE SUPERFAMILY: L-RHAMNONATE DEHYDRATASE. BIOCHEMISTRY V. 47 9944 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 3CXO - 3LR C6 H12 O5 C[C@@H]([C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 3CXO - 3LR C6 H12 O5 C[C@@H]([C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3CXO - 3LR C6 H12 O5 C[C@@H]([C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1N5; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1N5 1 1
2 DGY 0.4 0.807692
Ligand no: 2; Ligand: 3LR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 3LR 1 1
2 2RH 0.576923 0.695652
3 RSH 0.516129 0.72
4 DGY 0.407407 0.782609
5 IPM 0.4 0.625
6 LAC 0.4 0.6
7 2OP 0.4 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 1N5; Similar ligands found: 138
No: Ligand Similarity coefficient
1 OCA 0.9225
2 ARG 0.9202
3 OOG 0.9177
4 TEG 0.9161
5 HL4 0.9153
6 DKA 0.9145
7 MLZ 0.9145
8 3GZ 0.9132
9 NMH 0.9115
10 KNA 0.9098
11 GVA 0.9088
12 HL6 0.9084
13 7XA 0.9079
14 DLY 0.9059
15 GGG 0.9052
16 X1R 0.9052
17 E8U 0.9050
18 PBN 0.9045
19 GGB 0.9039
20 NOT 0.9038
21 O45 0.9007
22 3H2 0.9004
23 NF3 0.9003
24 LGT 0.8988
25 LYN 0.8986
26 JX7 0.8957
27 API 0.8956
28 N8C 0.8956
29 ENV 0.8952
30 4TB 0.8940
31 PML 0.8939
32 KLS 0.8933
33 N9J 0.8928
34 6XA 0.8927
35 ODI 0.8927
36 ALY 0.8922
37 IAR 0.8921
38 HGA 0.8906
39 ONH 0.8900
40 M5E 0.8900
41 UN1 0.8898
42 MLY 0.8883
43 NBB 0.8880
44 E79 0.8879
45 2J3 0.8877
46 36M 0.8876
47 M75 0.8875
48 NPI 0.8868
49 KAP 0.8865
50 EGV 0.8864
51 PRA 0.8863
52 1H1 0.8853
53 Z70 0.8849
54 7C3 0.8846
55 BPW 0.8843
56 6HN 0.8841
57 NNH 0.8840
58 MGB 0.8837
59 HPO 0.8836
60 HPN 0.8836
61 E4P 0.8830
62 AE3 0.8829
63 HOC 0.8829
64 SPD 0.8829
65 011 0.8823
66 64Z 0.8822
67 DZA 0.8818
68 OC9 0.8810
69 MHN 0.8807
70 XI7 0.8807
71 M1T 0.8804
72 ENW 0.8803
73 DNN 0.8794
74 N6C 0.8791
75 N9M 0.8783
76 KYN 0.8781
77 AHN 0.8781
78 AG2 0.8774
79 ALA ZGL 0.8773
80 ALE 0.8772
81 H4E 0.8772
82 ZE7 0.8770
83 HSA 0.8766
84 LPA 0.8764
85 8AC 0.8764
86 PRO GLY 0.8763
87 B3M 0.8763
88 NFZ 0.8763
89 5PV 0.8760
90 D2G 0.8756
91 K6V 0.8755
92 D10 0.8748
93 CLT 0.8747
94 MVH 0.8746
95 XRX 0.8744
96 RGP 0.8743
97 SOR 0.8739
98 6L6 0.8738
99 8SZ 0.8731
100 3LR 0.8731
101 GLY GLY GLY 0.8725
102 26P 0.8725
103 27K 0.8721
104 OHJ 0.8716
105 LT1 0.8713
106 9J6 0.8709
107 HRG 0.8708
108 HPL 0.8707
109 0OL 0.8701
110 SB7 0.8695
111 HNE 0.8693
112 DLT 0.8693
113 AHL 0.8691
114 FUD 0.8688
115 BGT 0.8687
116 7UC 0.8681
117 LL2 0.8661
118 KQY 0.8660
119 KDG 0.8659
120 GRQ 0.8656
121 6C9 0.8651
122 OYA 0.8650
123 C26 0.8626
124 5DL 0.8625
125 BHU 0.8624
126 DHH 0.8623
127 LXP 0.8622
128 PCS 0.8615
129 14W 0.8615
130 0QW 0.8608
131 YPN 0.8601
132 LPB 0.8582
133 D1G 0.8581
134 GLR 0.8577
135 PSJ 0.8572
136 ALA ALA 0.8552
137 SHV 0.8542
138 5SP 0.8524
Ligand no: 2; Ligand: 3LR; Similar ligands found: 428
No: Ligand Similarity coefficient
1 AKG 0.9720
2 2HG 0.9706
3 OGA 0.9639
4 DGL 0.9626
5 GLN 0.9595
6 ALA ALA 0.9548
7 TLA 0.9545
8 KTA 0.9529
9 HIS 0.9510
10 A29 0.9508
11 DAL DAL 0.9502
12 PEP 0.9486
13 DGN 0.9478
14 GLU 0.9474
15 PPY 0.9468
16 9RW 0.9460
17 PHU 0.9458
18 LNR 0.9456
19 S2G 0.9450
20 LYS 0.9445
21 CFI 0.9440
22 3PG 0.9440
23 GUA 0.9439
24 SMN 0.9432
25 ISZ 0.9428
26 TIH 0.9426
27 QY9 0.9423
28 BHO 0.9385
29 173 0.9381
30 9ON 0.9377
31 GRO 0.9376
32 NIZ 0.9375
33 069 0.9374
34 RMN 0.9372
35 6FZ 0.9356
36 PO6 0.9353
37 O45 0.9344
38 FK8 0.9343
39 BNF 0.9342
40 AOT 0.9336
41 GZ3 0.9327
42 2IT 0.9325
43 3YP 0.9322
44 LDP 0.9321
45 SYM 0.9320
46 1L5 0.9315
47 DHY 0.9314
48 41K 0.9313
49 HHH 0.9312
50 SEP 0.9309
51 97T 0.9307
52 9SE 0.9303
53 AL0 0.9303
54 K34 0.9300
55 5XB 0.9294
56 RNS 0.9289
57 OAA 0.9288
58 DHI 0.9286
59 J9T 0.9285
60 OTR 0.9277
61 PAC 0.9272
62 AFS 0.9270
63 HG3 0.9266
64 ONL 0.9265
65 GJZ 0.9263
66 A09 0.9262
67 DPN 0.9262
68 SPV 0.9260
69 8OZ 0.9257
70 HL5 0.9254
71 RAT 0.9252
72 0L1 0.9244
73 MNN 0.9242
74 HCI 0.9241
75 PZI 0.9237
76 PGA 0.9237
77 XIZ 0.9236
78 HFA 0.9234
79 MXN 0.9232
80 1DJ 0.9232
81 NCT 0.9230
82 MZT 0.9229
83 DZA 0.9228
84 J9N 0.9226
85 QMP 0.9223
86 SME 0.9220
87 7N0 0.9217
88 R2P 0.9216
89 13P 0.9213
90 1SA 0.9211
91 L99 0.9202
92 FB2 0.9200
93 M3H 0.9197
94 LLH 0.9190
95 ZGL 0.9189
96 4HP 0.9185
97 FOC 0.9184
98 RNT 0.9182
99 I1E 0.9180
100 FBJ 0.9180
101 HSO 0.9179
102 MLT 0.9177
103 DLY 0.9173
104 M45 0.9172
105 TAR 0.9170
106 HDH 0.9169
107 PPR 0.9168
108 PIY 0.9167
109 HNL 0.9163
110 MHO 0.9159
111 9RH 0.9158
112 X1S 0.9158
113 P58 0.9157
114 YRL 0.9157
115 A3M 0.9156
116 SD4 0.9154
117 Q06 0.9149
118 OKG 0.9147
119 DYT 0.9146
120 LFC 0.9146
121 NF3 0.9145
122 URQ 0.9144
123 LY0 0.9142
124 TZL 0.9142
125 4FA 0.9140
126 FBM 0.9138
127 0V5 0.9137
128 2PG 0.9137
129 2AS 0.9136
130 9YT 0.9136
131 B85 0.9134
132 KDG 0.9132
133 APG 0.9131
134 40E 0.9130
135 F9P 0.9129
136 HF2 0.9129
137 OOG 0.9127
138 M6H 0.9126
139 ASP 0.9126
140 42J 0.9125
141 92K 0.9123
142 PHE 0.9123
143 DAS 0.9121
144 OEG 0.9121
145 XUL 0.9120
146 0VT 0.9118
147 4TB 0.9118
148 TPA 0.9115
149 LMR 0.9114
150 GGL 0.9113
151 SHI 0.9112
152 7C3 0.9111
153 XLS 0.9110
154 ASN 0.9110
155 SHA 0.9110
156 S8V 0.9108
157 HL4 0.9104
158 152 0.9102
159 P7Y 0.9100
160 URP 0.9099
161 9X6 0.9099
162 GP9 0.9098
163 NM2 0.9097
164 AEG 0.9096
165 4LV 0.9092
166 HPV 0.9090
167 Q9Z 0.9087
168 PGH 0.9087
169 GLY GLY 0.9085
170 11C 0.9084
171 CXP 0.9084
172 CCE 0.9084
173 FEH 0.9081
174 3SL 0.9081
175 R67 0.9078
176 ZBT 0.9076
177 2CO 0.9075
178 I38 0.9074
179 PEQ 0.9072
180 ITN 0.9070
181 GCO 0.9069
182 CS2 0.9068
183 G3P 0.9067
184 AOS 0.9066
185 NYL 0.9066
186 8GL 0.9062
187 CCU 0.9062
188 ORN 0.9061
189 2D8 0.9059
190 7OD 0.9059
191 4LR 0.9058
192 XYL 0.9056
193 NFA 0.9053
194 HNK 0.9053
195 DIR 0.9052
196 OSE 0.9052
197 HHI 0.9050
198 4PN 0.9050
199 3QM 0.9048
200 GLO 0.9048
201 2FT 0.9047
202 PBA 0.9047
203 SAF 0.9047
204 I4B 0.9044
205 7BC 0.9043
206 GPF 0.9043
207 MSL 0.9042
208 EHM 0.9042
209 MET 0.9040
210 AHN 0.9036
211 G3H 0.9036
212 RBL 0.9035
213 ACH 0.9034
214 SIN 0.9033
215 B3U 0.9031
216 RUJ 0.9027
217 MES 0.9025
218 TEO 0.9022
219 PMF 0.9021
220 NLE 0.9019
221 3HP 0.9018
222 1GP 0.9018
223 BHU 0.9016
224 GPJ 0.9016
225 K6V 0.9014
226 KMT 0.9014
227 PSJ 0.9007
228 MEQ 0.9007
229 AT3 0.9003
230 SOR 0.9001
231 HGA 0.9000
232 3HG 0.8999
233 URO 0.8999
234 S2P 0.8994
235 LYN 0.8992
236 IZC 0.8989
237 HYA 0.8989
238 UN1 0.8986
239 Q03 0.8984
240 E4P 0.8983
241 129 0.8981
242 TYE 0.8980
243 K7M 0.8975
244 MUC 0.8974
245 FBW 0.8973
246 3S5 0.8971
247 268 0.8970
248 IP8 0.8969
249 SOL 0.8969
250 QDK 0.8968
251 AEF 0.8968
252 MTL 0.8964
253 MSE 0.8964
254 CCD 0.8963
255 GLR 0.8962
256 TAG 0.8961
257 7UC 0.8960
258 61M 0.8959
259 650 0.8958
260 IVL 0.8954
261 OHP 0.8952
262 ONH 0.8949
263 N4B 0.8949
264 MED 0.8948
265 KMH 0.8945
266 54D 0.8945
267 49F 0.8944
268 COI 0.8938
269 IAC 0.8935
270 HY1 0.8935
271 GLY ALA 0.8933
272 PEA 0.8932
273 EN1 0.8932
274 3C4 0.8930
275 Q02 0.8929
276 258 0.8927
277 3MV 0.8925
278 HPS 0.8923
279 XYH 0.8921
280 CHH 0.8921
281 SDD 0.8920
282 4VY 0.8919
283 B40 0.8918
284 1BN 0.8918
285 TYR 0.8917
286 LUQ 0.8915
287 SYC 0.8911
288 GWM 0.8911
289 HDL 0.8911
290 3PP 0.8910
291 9J3 0.8906
292 FUD 0.8904
293 ASC 0.8902
294 HPN 0.8901
295 2UB 0.8899
296 269 0.8895
297 DEE 0.8892
298 PPT 0.8889
299 AG2 0.8888
300 PC 0.8887
301 PRA 0.8884
302 2BX 0.8883
303 PEL 0.8882
304 FF3 0.8881
305 2F6 0.8881
306 56D 0.8879
307 8K2 0.8878
308 7MU 0.8877
309 XBT 0.8877
310 IXW 0.8876
311 PKU 0.8875
312 3OM 0.8873
313 N6C 0.8873
314 DHR 0.8870
315 Q04 0.8869
316 GAE 0.8868
317 J0Z 0.8865
318 HIC 0.8863
319 QBM 0.8860
320 PBN 0.8858
321 TZM 0.8856
322 8SZ 0.8855
323 6JN 0.8854
324 PSE 0.8849
325 B09 0.8849
326 EDR 0.8848
327 RBJ 0.8846
328 LT1 0.8845
329 ALE 0.8844
330 263 0.8841
331 3BU 0.8840
332 HPP 0.8839
333 HTX 0.8839
334 M5E 0.8838
335 FOM 0.8837
336 8U3 0.8835
337 GVM 0.8833
338 5WZ 0.8831
339 ROR 0.8824
340 KDF 0.8824
341 AHC 0.8823
342 MAH 0.8823
343 BHH 0.8819
344 NM3 0.8819
345 LPK 0.8817
346 HMS 0.8817
347 1X4 0.8815
348 8EW 0.8812
349 7WG 0.8812
350 CFA 0.8806
351 RJY 0.8803
352 RTK 0.8803
353 RB5 0.8799
354 LVD 0.8798
355 PFF 0.8797
356 DII 0.8797
357 DYA 0.8793
358 98J 0.8782
359 HJH 0.8781
360 264 0.8779
361 SHV 0.8776
362 N9J 0.8776
363 DTY 0.8774
364 R9S 0.8772
365 LGT 0.8770
366 HBU 0.8769
367 OMD 0.8769
368 M74 0.8766
369 YPN 0.8766
370 REL 0.8765
371 PCS 0.8765
372 DHM 0.8762
373 CTV 0.8759
374 MHN 0.8758
375 6NA 0.8757
376 LTL 0.8755
377 X1R 0.8754
378 XDE 0.8748
379 3CR 0.8748
380 5ZZ 0.8747
381 TPO 0.8747
382 4WK 0.8736
383 DXP 0.8734
384 GLY CYS 0.8733
385 1N5 0.8731
386 YIE 0.8731
387 XRX 0.8731
388 E79 0.8725
389 NMH 0.8725
390 5XA 0.8716
391 S24 0.8715
392 PJL 0.8710
393 ACA 0.8709
394 ABF 0.8705
395 S0W 0.8700
396 B3M 0.8693
397 DAH 0.8682
398 DXG 0.8681
399 9GB 0.8680
400 7MX 0.8679
401 3QO 0.8670
402 NLP 0.8659
403 LX1 0.8659
404 1H1 0.8658
405 PG0 0.8654
406 OEM 0.8644
407 DEW 0.8644
408 DI6 0.8630
409 BSX 0.8620
410 DAV 0.8615
411 TYC 0.8615
412 ENV 0.8613
413 DER 0.8606
414 S7A 0.8600
415 RP3 0.8600
416 MMS 0.8599
417 36M 0.8597
418 7UZ 0.8595
419 I2E 0.8590
420 TSR 0.8578
421 DLT 0.8573
422 F90 0.8572
423 5FX 0.8567
424 QH3 0.8566
425 0QW 0.8548
426 1PS 0.8537
427 FIX 0.8529
428 VAH 0.8526
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CXO; Ligand: 1N5; 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: 3cxo.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3CXO; Ligand: 3LR; 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: 3cxo.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3CXO; Ligand: 1N5; 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: 3cxo.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3CXO; Ligand: 1N5; 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: 3cxo.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3CXO; Ligand: 1N5; 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: 3cxo.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3CXO; Ligand: 1N5; 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: 3cxo.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3CXO; Ligand: 3LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3cxo.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3CXO; Ligand: 3LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3cxo.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3CXO; Ligand: 3LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3cxo.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3CXO; Ligand: 3LR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3cxo.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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