Receptor
PDB id Resolution Class Description Source Keywords
1O69 1.84 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A PLP-DEPENDENT ENZYME CAMPYLOBACTER JEJUNI STRUCTURAL GENOMICS UNKNOWN FUNCTION
Ref.: STRUCTURAL ANALYSIS OF A SET OF PROTEINS RESULTING BACTERIAL GENOMICS PROJECT PROTEINS V. 60 787 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:403;
B:403;
 Invalid;
Invalid;
 none;
none;
 submit data
78.133 C2 H6 O S C(CS)...
X04 A:402;
B:395;
 Valid;
Valid;
 none;
none;
 submit data
262.157 C8 H11 N2 O6 P Cc1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O69 1.84 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A PLP-DEPENDENT ENZYME CAMPYLOBACTER JEJUNI STRUCTURAL GENOMICS UNKNOWN FUNCTION
Ref.: STRUCTURAL ANALYSIS OF A SET OF PROTEINS RESULTING BACTERIAL GENOMICS PROJECT PROTEINS V. 60 787 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 4ZTC - 4RA C25 H36 N5 O20 P3 Cc1c(c(c(c....
2 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
3 1O61 - PLP C8 H10 N O6 P Cc1c(c(c(c....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 4ZTC - 4RA C25 H36 N5 O20 P3 Cc1c(c(c(c....
2 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
3 1O61 - PLP C8 H10 N O6 P Cc1c(c(c(c....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 5U21 - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
2 5U23 - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
3 5U24 - 7SG C24 H35 N4 O19 P3 Cc1c(c(c(c....
4 1O69 - X04 C8 H11 N2 O6 P Cc1c(c(c(c....
5 1O61 - PLP C8 H10 N O6 P Cc1c(c(c(c....
6 3FRK - TQP C24 H35 N4 O19 P3 Cc1c(c(c(c....
7 3NU7 - PMP C8 H13 N2 O5 P Cc1c(c(c(c....
8 3NUB - UD0 C25 H34 N5 O22 P3 Cc1c(c(c(c....
9 3BN1 - AKG C5 H6 O5 C(CC(=O)O)....
10 3DR4 - G4M C24 H36 N7 O19 P3 Cc1c(c(c(c....
11 3DR7 - GPD C16 H26 N6 O13 P2 C[C@@H]1[C....
12 2OGA - PGU C13 H19 N2 O9 P Cc1c(c(c(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: X04; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 X04 1 1
2 PLP 0.431034 0.851852
Similar Ligands (3D)
Ligand no: 1; Ligand: X04; Similar ligands found: 446
No: Ligand Similarity coefficient
1 PMP 0.9756
2 PLR 0.9695
3 PXP 0.9548
4 1QV 0.9454
5 F5C 0.9414
6 CPW 0.9414
7 P0P 0.9399
8 PZP 0.9361
9 PLP PMP 0.9361
10 CGW 0.9341
11 MP5 0.9325
12 GLP 0.9317
13 PVQ 0.9292
14 4R1 0.9292
15 PVK 0.9284
16 TU0 0.9284
17 GT1 0.9282
18 5WN 0.9258
19 G6P 0.9254
20 BG6 0.9253
21 NPL 0.9246
22 F52 0.9240
23 505 0.9239
24 V1T 0.9236
25 OUB 0.9210
26 N2M 0.9204
27 HBI 0.9204
28 GI3 0.9198
29 UQ1 0.9192
30 GZV 0.9190
31 FWD 0.9188
32 CG8 0.9183
33 BY5 0.9178
34 6HP 0.9178
35 3LJ 0.9171
36 SBK 0.9167
37 CWD 0.9165
38 JYT 0.9158
39 L21 0.9154
40 GI1 0.9152
41 I4D 0.9149
42 H2B 0.9149
43 IOP 0.9144
44 BWD 0.9142
45 SG2 0.9133
46 9BF 0.9128
47 STT 0.9124
48 5OO 0.9118
49 BIO 0.9114
50 KF5 0.9106
51 IWD 0.9105
52 AMR 0.9101
53 QIF 0.9084
54 X0T 0.9081
55 H4B 0.9079
56 P9T 0.9077
57 3IL 0.9077
58 NAG 0.9074
59 GDL 0.9073
60 2K8 0.9073
61 M6P 0.9070
62 IOS 0.9063
63 LIP 0.9046
64 A6P 0.9038
65 B61 0.9035
66 DTE 0.9035
67 3JM 0.9034
68 7AP 0.9034
69 DHC 0.9032
70 2LB 0.9029
71 M6D 0.9028
72 BGP 0.9025
73 5V7 0.9024
74 S3C 0.9020
75 GXG 0.9019
76 7SX 0.9018
77 ZSP 0.9010
78 HHS 0.9006
79 AC2 0.9003
80 JXT 0.9002
81 CLU 0.9001
82 GO8 0.8998
83 QMS 0.8997
84 YKG 0.8996
85 LTM 0.8995
86 ZIP 0.8993
87 JY2 0.8991
88 CFA 0.8990
89 LOG 0.8989
90 G1P 0.8987
91 RVE 0.8987
92 TRP 0.8984
93 M3Q 0.8984
94 NEU 0.8976
95 MD6 0.8974
96 2GQ 0.8974
97 IPD 0.8970
98 4KR 0.8970
99 STZ 0.8969
100 YX1 0.8969
101 I2E 0.8958
102 PH2 0.8955
103 M5H 0.8954
104 IL5 0.8952
105 CTE 0.8950
106 FER 0.8949
107 S0G 0.8948
108 MFZ 0.8948
109 ZEC 0.8948
110 F34 0.8946
111 0J5 0.8945
112 4WF 0.8943
113 P7Y 0.8942
114 3Y7 0.8941
115 ONZ 0.8941
116 F1X 0.8939
117 D6G 0.8937
118 ALN 0.8935
119 54X 0.8930
120 KTW 0.8929
121 PE2 0.8928
122 8Y7 0.8923
123 M3F 0.8921
124 MQG 0.8920
125 ZZZ 0.8919
126 NBV 0.8918
127 JF1 0.8917
128 DAH 0.8916
129 NLA 0.8912
130 51Y 0.8912
131 68A 0.8909
132 SYE 0.8907
133 A4V 0.8906
134 IAC 0.8905
135 DTR 0.8905
136 TB8 0.8903
137 GB4 0.8903
138 GTV 0.8899
139 ALX 0.8898
140 CHQ 0.8897
141 B56 0.8897
142 GJK 0.8897
143 BGN 0.8896
144 1Q4 0.8894
145 4AB 0.8892
146 SKF 0.8892
147 HWD 0.8890
148 0FK 0.8887
149 96Z 0.8887
150 HHR 0.8885
151 2HC 0.8883
152 DY5 0.8879
153 IBM 0.8879
154 UFO 0.8878
155 MPU 0.8878
156 QUB 0.8878
157 PTS 0.8877
158 FF2 0.8877
159 OSB 0.8877
160 SIZ 0.8875
161 92O 0.8874
162 NFM 0.8872
163 N7I 0.8870
164 F06 0.8868
165 JF2 0.8868
166 CC5 0.8866
167 GA2 0.8865
168 9F8 0.8863
169 NTF 0.8862
170 NBG 0.8858
171 363 0.8857
172 B5A 0.8852
173 KP2 0.8850
174 96R 0.8849
175 LP8 0.8849
176 HSX 0.8847
177 MPP 0.8845
178 537 0.8844
179 BM3 0.8839
180 O2Y 0.8838
181 EYY 0.8834
182 790 0.8833
183 NWD 0.8832
184 HA6 0.8830
185 XFE 0.8826
186 NEO 0.8825
187 CMU 0.8824
188 4KL 0.8824
189 K3Q 0.8823
190 EXD 0.8822
191 327 0.8822
192 C0W 0.8822
193 5AD 0.8820
194 ZON 0.8819
195 CP7 0.8819
196 BEU 0.8817
197 22L 0.8817
198 0OK 0.8815
199 61M 0.8814
200 57O 0.8814
201 T6Z 0.8813
202 6DP 0.8812
203 HC4 0.8811
204 4FE 0.8811
205 HPT 0.8809
206 1BW 0.8808
207 5TY 0.8807
208 BNX 0.8807
209 F6P 0.8804
210 0J4 0.8804
211 NYJ 0.8804
212 657 0.8802
213 NQH 0.8802
214 BHS 0.8801
215 P80 0.8798
216 EUE 0.8797
217 5WU 0.8796
218 78P 0.8793
219 SJK 0.8792
220 KMY 0.8792
221 DNA 0.8791
222 5WS 0.8790
223 IBC 0.8787
224 3L1 0.8787
225 KYN 0.8787
226 XJE 0.8786
227 2LT 0.8784
228 KG1 0.8784
229 YO5 0.8782
230 ALE 0.8780
231 5GT 0.8779
232 ZYQ 0.8778
233 EUH 0.8778
234 3DT 0.8777
235 K68 0.8775
236 NCV 0.8774
237 5OF 0.8773
238 HPP 0.8771
239 H5B 0.8770
240 TSR 0.8767
241 NDG 0.8765
242 7MX 0.8764
243 SG6 0.8762
244 MFR 0.8761
245 KED 0.8760
246 5E5 0.8760
247 3VX 0.8759
248 N1E 0.8758
249 A5P 0.8758
250 EV2 0.8757
251 GXD 0.8756
252 EVF 0.8755
253 P81 0.8755
254 P2L 0.8754
255 TMG 0.8754
256 S8A 0.8754
257 C9E 0.8753
258 BQ2 0.8752
259 PYU 0.8750
260 X48 0.8750
261 CR1 0.8747
262 535 0.8743
263 MW5 0.8743
264 MUR 0.8742
265 MIL 0.8741
266 TNX 0.8740
267 KYA 0.8740
268 C4E 0.8738
269 XCG 0.8737
270 4GP 0.8736
271 8HC 0.8736
272 BPY 0.8735
273 2KU 0.8735
274 ARP 0.8734
275 7PJ 0.8733
276 S0W 0.8733
277 APS 0.8731
278 MAG 0.8730
279 PQZ 0.8729
280 LL1 0.8729
281 MXD 0.8728
282 OX2 0.8727
283 NGA 0.8727
284 S7B 0.8725
285 CIY 0.8725
286 HQ6 0.8723
287 B2E 0.8723
288 4Z1 0.8723
289 B0K 0.8723
290 6J5 0.8720
291 N91 0.8719
292 9KZ 0.8719
293 5WT 0.8718
294 EYM 0.8716
295 Z25 0.8714
296 DBS 0.8711
297 BP7 0.8711
298 9H2 0.8709
299 ABF 0.8707
300 3D1 0.8707
301 RGG 0.8705
302 TA6 0.8702
303 DXK 0.8702
304 EYV 0.8702
305 GL6 0.8700
306 E1K 0.8700
307 LZB 0.8699
308 K82 0.8699
309 F40 0.8698
310 5F1 0.8697
311 6DQ 0.8697
312 QIV 0.8697
313 EYA 0.8695
314 0FR 0.8694
315 DT7 0.8693
316 6J9 0.8693
317 5NN 0.8693
318 M78 0.8692
319 512 0.8688
320 LSQ 0.8687
321 GO2 0.8686
322 OQC 0.8685
323 4B0 0.8685
324 2UD 0.8684
325 27B 0.8684
326 CL9 0.8681
327 3RI 0.8681
328 S0E 0.8680
329 ZHA 0.8680
330 MUX 0.8679
331 8D6 0.8678
332 9UL 0.8677
333 H35 0.8676
334 Y0V 0.8676
335 2O6 0.8675
336 4NP 0.8675
337 LVD 0.8674
338 78U 0.8673
339 HBO 0.8673
340 PNP 0.8672
341 P4L 0.8671
342 ZYR 0.8670
343 4BX 0.8669
344 2FX 0.8669
345 B4O 0.8668
346 FDR 0.8667
347 Q0K 0.8665
348 5B2 0.8661
349 ZYV 0.8660
350 5JT 0.8659
351 ENO 0.8659
352 0SY 0.8659
353 TOM 0.8658
354 DBQ 0.8658
355 MIG 0.8658
356 28S 0.8657
357 TYR 0.8656
358 MQB 0.8654
359 GNG 0.8653
360 4NS 0.8649
361 GJP 0.8648
362 SRO 0.8648
363 WV7 0.8648
364 9GP 0.8646
365 CXH 0.8646
366 JCZ 0.8644
367 8W9 0.8644
368 EV3 0.8643
369 RSV 0.8641
370 3SU 0.8641
371 7D7 0.8640
372 P9E 0.8638
373 0JD 0.8637
374 0DF 0.8636
375 AU8 0.8636
376 ADN 0.8636
377 PIQ 0.8632
378 MMS 0.8631
379 M02 0.8630
380 NHT 0.8629
381 CP6 0.8628
382 LTN 0.8627
383 3AK 0.8627
384 ZME 0.8626
385 7L4 0.8625
386 B52 0.8625
387 TOH 0.8622
388 BA5 0.8618
389 A2G 0.8618
390 TLG 0.8615
391 5O6 0.8611
392 3GX 0.8608
393 Y3L 0.8607
394 DTY 0.8607
395 FNA 0.8607
396 0XR 0.8605
397 2AN 0.8605
398 GNR 0.8604
399 54E 0.8603
400 NPX 0.8601
401 4NR 0.8600
402 BK9 0.8599
403 THM 0.8597
404 S7G 0.8597
405 OTA 0.8594
406 COL 0.8593
407 RP5 0.8590
408 TYC 0.8589
409 CX4 0.8587
410 6ZX 0.8585
411 E4P 0.8585
412 A1Y 0.8584
413 5WM 0.8584
414 6Q3 0.8583
415 ZRK 0.8583
416 89J 0.8582
417 THA 0.8581
418 A6H 0.8576
419 LDP 0.8574
420 L8J 0.8573
421 LLT 0.8569
422 MAJ 0.8568
423 BIE 0.8567
424 GRX 0.8566
425 PRF 0.8566
426 3B4 0.8565
427 DHY 0.8564
428 5P3 0.8562
429 TXW 0.8559
430 FMC 0.8555
431 ASE 0.8552
432 IQW 0.8550
433 B86 0.8547
434 1V3 0.8546
435 E7R 0.8546
436 JHY 0.8545
437 KLK 0.8543
438 0DN 0.8542
439 LJ3 0.8539
440 OPA 0.8538
441 Q5M 0.8538
442 HJ8 0.8531
443 15N 0.8529
444 1CY 0.8525
445 9R5 0.8519
446 Z17 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O69; Ligand: X04; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1o69.bio1) has 51 residues
No: Leader PDB Ligand Sequence Similarity
1 5K8B PDG 31.7259
2 5W71 PLP 36.2944
3 6EWR PMP 47.2081
4 6EWR PMP 47.2081
5 6EWR PMP 47.2081
6 6EWR PMP 47.2081
Pocket No.: 2; Query (leader) PDB : 1O69; Ligand: X04; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 1o69.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 5W71 PLP 36.2944
2 6EWR PMP 47.2081
3 6EWR PMP 47.2081
4 6EWR PMP 47.2081
5 6EWR PMP 47.2081
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