Receptor
PDB id Resolution Class Description Source Keywords
5ADV 2.1 Å NON-ENZYME: BINDING THE PERIPLASMIC BINDING PROTEIN CEUE OF CAMPYLOBACTER JEJUNI PREFERENTIALLY BINDS THE IRON(III) COMPLEX OF THE LINEAR DIC OMPONENT OF ENTEROBACTIN CAMPYLOBACTER JEJUNI METAL BINDING PROTEIN ENTEROBACTIN UPTAKE IRON SIDEROPHORBINDING PROTEIN TETRADENTATE
Ref.: BACTERIA IN AN INTENSE COMPETITION FOR IRON: KEY CO OF THE CAMPYLOBACTER JEJUNI IRON UPTAKE SYSTEM SCAV ENTEROBACTIN HYDROLYSIS PRODUCT. PROC.NATL.ACAD.SCI.USA V. 113 5850 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE C:1311;
A:1311;
B:1312;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
55.845 Fe [Fe+3...
DMS B:1311;
A:1314;
B:1310;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
DBS A:1313;
C:1313;
C:1312;
A:1312;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
241.197 C10 H11 N O6 c1cc(...
EHS B:1313;
 Valid;
 none;
 Kd = 10.1 nM
464.38 C20 H20 N2 O11 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A5D 1.74 Å NON-ENZYME: BINDING A COMPLEX OF THE SYNTHETIC SIDEROPHORE ANALOGUE FE(III)-5-LI THE CEUE PERIPLASMIC PROTEIN FROM CAMPYLOBACTER JEJUNI CAMPYLOBACTER JEJUNI TRANSPORT PROTEIN SYNTHETIC SIDEROPHORE LIGAND COMPLEX PEBINDING PROTEIN TETRADENTATE SIDEROPHORES
Ref.: INTERACTIONS OF THE PERIPLASMIC BINDING PROTEIN CEU FE(III) N-LICAM(4-) SIDEROPHORE ANALOGUES OF VARIED LENGTH. SCI REP V. 7 45941 2017
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 552 families.
1 5ADW Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
2 5A1J - LCM C18 H20 N2 O6 c1cc(c(c(c....
3 5TCY Kd = 22 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
4 5ADV Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
5 2CHU - ECA ECA FE FE n/a n/a
6 5AD1 Kd = 58 nM 8LC C22 H28 N2 O6 c1cc(c(c(c....
7 5A5D Kd < 10 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
8 5A5V Kd = 33 nM PXJ C20 H24 N2 O6 c1cc(c(c(c....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 426 families.
1 5ADW Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
2 5A1J - LCM C18 H20 N2 O6 c1cc(c(c(c....
3 5TCY Kd = 22 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
4 5ADV Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
5 2CHU - ECA ECA FE FE n/a n/a
6 5AD1 Kd = 58 nM 8LC C22 H28 N2 O6 c1cc(c(c(c....
7 5A5D Kd < 10 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
8 5A5V Kd = 33 nM PXJ C20 H24 N2 O6 c1cc(c(c(c....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 5ADW Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
2 5A1J - LCM C18 H20 N2 O6 c1cc(c(c(c....
3 5TCY Kd = 22 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
4 5ADV Kd = 10.1 nM EHS C20 H20 N2 O11 c1cc(c(c(c....
5 2CHU - ECA ECA FE FE n/a n/a
6 5AD1 Kd = 58 nM 8LC C22 H28 N2 O6 c1cc(c(c(c....
7 5A5D Kd < 10 nM 5LC C19 H22 N2 O6 c1cc(c(c(c....
8 5A5V Kd = 33 nM PXJ C20 H24 N2 O6 c1cc(c(c(c....
9 6MFL Kd = 160 nM OPV C16 H18 N4 O5 C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DBS; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 DBS 1 1
2 EHS 0.678571 0.854167
3 4OZ 0.516129 0.847826
4 LCM 0.471698 0.76
5 5LC 0.454545 0.745098
6 PXJ 0.454545 0.730769
7 8LC 0.446429 0.730769
8 ECA 0.446429 0.744681
9 8SW 0.410256 0.722222
Ligand no: 2; Ligand: EHS; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 EHS 1 1
2 DBS 0.678571 0.854167
3 4OZ 0.492958 0.803922
Similar Ligands (3D)
Ligand no: 1; Ligand: DBS; Similar ligands found: 585
No: Ligand Similarity coefficient
1 GZV 0.9481
2 GXG 0.9342
3 3L1 0.9323
4 0GA 0.9306
5 5ER 0.9299
6 6ZW 0.9276
7 7D7 0.9251
8 H2B 0.9244
9 HBI 0.9237
10 CTE 0.9207
11 H4B 0.9196
12 2J5 0.9195
13 KYN 0.9190
14 5AD 0.9190
15 NWD 0.9170
16 96Z 0.9161
17 CC5 0.9148
18 3AD 0.9148
19 TRP 0.9145
20 E9S 0.9129
21 3D1 0.9118
22 XI7 0.9110
23 DTR 0.9107
24 D1Y 0.9106
25 0OP 0.9102
26 B5A 0.9101
27 P2L 0.9100
28 N1E 0.9092
29 NPS 0.9089
30 4AB 0.9087
31 0OO 0.9086
32 NOS 0.9086
33 7AP 0.9081
34 5F1 0.9077
35 KF5 0.9077
36 AUV 0.9073
37 LTN 0.9069
38 PLP 0.9069
39 ENG 0.9068
40 ADN 0.9068
41 3IP 0.9068
42 TI7 0.9063
43 JOV 0.9062
44 MDR 0.9058
45 THM 0.9053
46 A 0.9052
47 5NB 0.9051
48 NQ7 0.9050
49 5N5 0.9048
50 6L6 0.9046
51 LLT 0.9046
52 CUH 0.9041
53 MPU 0.9040
54 848 0.9039
55 PRH 0.9038
56 P1J 0.9038
57 EQA 0.9034
58 ZSP 0.9033
59 L5D 0.9031
60 RVD 0.9030
61 A4V 0.9025
62 W23 0.9024
63 1Q4 0.9024
64 5BX 0.9022
65 X0T 0.9020
66 27M 0.9018
67 8HG 0.9015
68 NEU 0.9013
69 KMY 0.9012
70 2UD 0.9010
71 AVX 0.9005
72 BIO 0.9004
73 3IL 0.9004
74 XYA 0.9003
75 536 0.9002
76 DCF 0.8996
77 78U 0.8991
78 TR7 0.8990
79 GXD 0.8989
80 W29 0.8989
81 22F 0.8988
82 C0H 0.8987
83 FF2 0.8986
84 EV2 0.8986
85 WCU 0.8985
86 DUR 0.8985
87 XYP XYP 0.8985
88 AD3 0.8981
89 CMU 0.8978
90 FMB 0.8978
91 9UL 0.8977
92 TBN 0.8977
93 FWD 0.8976
94 XYP XDN 0.8975
95 FMC 0.8974
96 YE6 0.8973
97 4GU 0.8970
98 XYP XIF 0.8969
99 GNG 0.8967
100 X2M 0.8967
101 BBY 0.8966
102 IQQ 0.8966
103 CWD 0.8965
104 T1N 0.8965
105 Q11 0.8964
106 DAH 0.8964
107 5FD 0.8963
108 0OK 0.8963
109 RVB 0.8963
110 NEO 0.8960
111 1DA 0.8959
112 4Z9 0.8958
113 XRS 0.8957
114 GA2 0.8957
115 0J4 0.8957
116 11X 0.8957
117 WVV 0.8954
118 ZYV 0.8952
119 BQ2 0.8950
120 MD6 0.8950
121 5E5 0.8950
122 XYS XYS 0.8948
123 1ZC 0.8947
124 8DA 0.8947
125 ZIQ 0.8947
126 4EU 0.8945
127 BHS 0.8943
128 22L 0.8942
129 0DN 0.8941
130 ZMG 0.8941
131 BZQ 0.8940
132 NPX 0.8939
133 7PJ 0.8938
134 2FA 0.8936
135 A4D 0.8935
136 ZEZ 0.8933
137 H7S 0.8933
138 92O 0.8933
139 N2M 0.8928
140 6MD 0.8928
141 3VW 0.8926
142 XIL 0.8925
143 2GD 0.8924
144 XDL XYP 0.8922
145 XIF XYP 0.8919
146 Y70 0.8917
147 GMP 0.8917
148 5B2 0.8915
149 12R 0.8914
150 MCY 0.8912
151 WV7 0.8911
152 ZEA 0.8911
153 Q4G 0.8908
154 G6P 0.8908
155 BC3 0.8907
156 2QU 0.8907
157 KWB 0.8905
158 PLR 0.8904
159 3AK 0.8904
160 NCV 0.8903
161 50Q 0.8902
162 XDN XYP 0.8902
163 G30 0.8901
164 B86 0.8901
165 AVA 0.8900
166 CBE 0.8900
167 6J3 0.8899
168 EAJ 0.8899
169 NAL 0.8898
170 0QV 0.8898
171 0J2 0.8898
172 LVY 0.8897
173 ONZ 0.8894
174 RSV 0.8893
175 XYS XYP 0.8893
176 CFE 0.8892
177 OA1 0.8892
178 QME 0.8891
179 TCC 0.8891
180 7L4 0.8891
181 0FR 0.8889
182 C4E 0.8888
183 MIL 0.8888
184 HPR 0.8887
185 5I5 0.8887
186 CUT 0.8885
187 3DT 0.8883
188 1YO 0.8883
189 0ON 0.8883
190 B41 0.8881
191 CC6 0.8881
192 CL9 0.8881
193 9KZ 0.8880
194 AC2 0.8879
195 CUQ 0.8879
196 5ID 0.8879
197 3D8 0.8878
198 ID8 0.8878
199 3RP 0.8877
200 LDC 0.8873
201 78P 0.8873
202 IMH 0.8871
203 4AU 0.8870
204 N18 0.8868
205 JO5 0.8868
206 H35 0.8868
207 1QV 0.8867
208 UA2 0.8865
209 MXD 0.8865
210 NWW 0.8864
211 FPL 0.8863
212 6NZ 0.8863
213 3CA 0.8862
214 PUR 0.8862
215 MMS 0.8861
216 0SY 0.8861
217 DCZ 0.8860
218 AJ4 0.8859
219 SOV 0.8858
220 S7D 0.8858
221 3XH 0.8854
222 S0G 0.8850
223 78Y 0.8849
224 5LI 0.8849
225 47V 0.8849
226 NOC 0.8848
227 6DQ 0.8848
228 2P3 0.8847
229 GLP 0.8845
230 BVS 0.8845
231 ID2 0.8844
232 M2E 0.8844
233 KCH 0.8838
234 1VK 0.8838
235 0OL 0.8838
236 MJ5 0.8837
237 SCT 0.8836
238 TMG 0.8834
239 531 0.8834
240 AOY 0.8833
241 D1G 0.8832
242 4L2 0.8832
243 5S9 0.8832
244 4GP 0.8831
245 4Z1 0.8831
246 BG6 0.8831
247 0DF 0.8830
248 MJW 0.8830
249 5BT 0.8828
250 8OB 0.8826
251 LR2 0.8825
252 EZN 0.8825
253 8OX 0.8825
254 DCN 0.8825
255 EAT 0.8824
256 XEV 0.8823
257 BSA 0.8822
258 0X2 0.8820
259 LZ5 0.8820
260 ZYW 0.8815
261 THU 0.8814
262 28A 0.8814
263 CJZ 0.8814
264 CNI 0.8813
265 ZEC 0.8812
266 6FB 0.8812
267 GNW 0.8811
268 YUG 0.8810
269 9CE 0.8808
270 LL1 0.8807
271 JMS 0.8807
272 EXG 0.8806
273 5CD 0.8805
274 1SF 0.8805
275 N2Y 0.8804
276 88R 0.8802
277 833 0.8801
278 5JT 0.8800
279 7ZL 0.8798
280 TCL 0.8797
281 ARJ 0.8796
282 XYP AHR 0.8794
283 9JT 0.8793
284 N9J 0.8792
285 51Y 0.8792
286 2JX 0.8792
287 XYP XYS 0.8791
288 CH8 0.8789
289 RPP 0.8788
290 ZRK 0.8788
291 TQL 0.8786
292 A5P 0.8786
293 4NR 0.8784
294 IQW 0.8783
295 FY8 0.8783
296 14Z 0.8782
297 KP2 0.8781
298 XTS 0.8780
299 DXK 0.8778
300 AX4 0.8778
301 54F 0.8778
302 68B 0.8777
303 ZIP 0.8777
304 C2M 0.8776
305 8OE 0.8775
306 YZ9 0.8775
307 2KU 0.8775
308 ELH 0.8775
309 8Y7 0.8774
310 DHC 0.8773
311 NE2 0.8773
312 EYY 0.8772
313 PF1 0.8772
314 EMF 0.8772
315 RDM 0.8771
316 ERZ 0.8770
317 TLF 0.8770
318 F63 0.8770
319 MUK 0.8769
320 PMP 0.8769
321 2LW 0.8768
322 HA6 0.8767
323 YX1 0.8766
324 MTA 0.8766
325 38E 0.8766
326 5WN 0.8765
327 QMR 0.8764
328 EMU 0.8764
329 SG2 0.8763
330 C0W 0.8762
331 TOH 0.8762
332 1ER 0.8761
333 363 0.8760
334 3WJ 0.8760
335 5WK 0.8759
336 4R1 0.8759
337 7ZO 0.8759
338 SOJ 0.8758
339 4G2 0.8758
340 HHV 0.8758
341 NIY 0.8757
342 5C1 0.8757
343 5V7 0.8757
344 885 0.8756
345 3GV 0.8756
346 NIR 0.8755
347 A4G 0.8754
348 JGB 0.8753
349 MFR 0.8753
350 6EN 0.8753
351 3SU 0.8752
352 FCD 0.8751
353 WL3 0.8749
354 CTN 0.8749
355 RNK 0.8747
356 FCW 0.8746
357 B21 0.8746
358 FQX 0.8746
359 X6P 0.8745
360 DBM 0.8745
361 VCE 0.8745
362 5F8 0.8744
363 LJ4 0.8744
364 PRL 0.8744
365 U13 0.8737
366 GO8 0.8736
367 5M2 0.8736
368 SYE 0.8735
369 RVC 0.8735
370 1XS 0.8735
371 7R4 0.8735
372 KUP 0.8735
373 JF8 0.8733
374 B2L 0.8732
375 2J2 0.8732
376 FB4 0.8732
377 SKF 0.8731
378 H48 0.8730
379 2LT 0.8729
380 DBE 0.8729
381 4I8 0.8726
382 X48 0.8726
383 G14 0.8726
384 1FL 0.8725
385 YOF 0.8725
386 PQT 0.8723
387 EYJ 0.8722
388 Z25 0.8722
389 ILE VAL 0.8722
390 5CK 0.8722
391 N91 0.8721
392 6J5 0.8721
393 69K 0.8721
394 9FH 0.8719
395 FUB FUB 0.8717
396 3VX 0.8716
397 3Y7 0.8715
398 Y3J 0.8714
399 DNQ 0.8713
400 MW5 0.8712
401 M6D 0.8712
402 X04 0.8711
403 B52 0.8710
404 HO6 0.8710
405 5VU 0.8708
406 EQW 0.8708
407 8D6 0.8707
408 Z17 0.8706
409 PE2 0.8705
410 7PS 0.8705
411 PXP 0.8704
412 QMS 0.8703
413 KPV 0.8699
414 ARP 0.8699
415 FC2 0.8698
416 BGU 0.8698
417 G1P 0.8695
418 8NX 0.8694
419 WS6 0.8694
420 QEI 0.8693
421 13A 0.8693
422 0HY 0.8693
423 AHR FUB 0.8693
424 XCG 0.8692
425 MQS 0.8692
426 PMM 0.8691
427 M01 0.8689
428 4NS 0.8689
429 ISC 0.8689
430 TB8 0.8688
431 V2Z 0.8688
432 IOS 0.8686
433 MTP 0.8686
434 OX2 0.8685
435 GNR 0.8685
436 FZM 0.8684
437 5DS 0.8683
438 H4B NO 0.8683
439 3LJ 0.8682
440 4FP 0.8682
441 DE7 0.8682
442 EVF 0.8682
443 SJK 0.8679
444 MG7 0.8677
445 TIA 0.8676
446 NPL 0.8675
447 HRM 0.8675
448 5GV 0.8675
449 BPY 0.8674
450 D9Z 0.8672
451 9BF 0.8672
452 BP7 0.8671
453 Z16 0.8671
454 CCV 0.8671
455 1HP 0.8671
456 HRX 0.8671
457 F02 0.8670
458 F18 0.8670
459 5WT 0.8668
460 DS8 0.8666
461 3QI 0.8666
462 2TU 0.8666
463 IL5 0.8666
464 TPM 0.8665
465 Z70 0.8665
466 OJD 0.8664
467 JVQ 0.8664
468 BDJ 0.8664
469 Q5M 0.8663
470 S0D 0.8663
471 K80 0.8661
472 JP2 0.8660
473 I2E 0.8660
474 5GT 0.8660
475 JA3 0.8660
476 A5H 0.8660
477 L22 0.8659
478 28B 0.8657
479 D6G 0.8657
480 SNI 0.8654
481 2QV 0.8653
482 6HO 0.8652
483 BVA 0.8652
484 6QF 0.8651
485 2PV 0.8651
486 QKU 0.8649
487 HX8 0.8648
488 7VF 0.8645
489 4FF 0.8645
490 HNM 0.8645
491 2L1 0.8645
492 XFE 0.8644
493 RE4 0.8644
494 IOP 0.8643
495 D2G 0.8642
496 TGW 0.8642
497 IMB 0.8642
498 IYR 0.8641
499 ZME 0.8640
500 2O6 0.8639
501 3QO 0.8634
502 M83 0.8634
503 2K8 0.8633
504 AZY 0.8633
505 M02 0.8633
506 C53 0.8631
507 LP8 0.8631
508 F40 0.8628
509 TMC 0.8626
510 6J9 0.8624
511 428 0.8624
512 PLP PMP 0.8623
513 B4O 0.8622
514 KTW 0.8621
515 ANC 0.8621
516 6EL 0.8621
517 4NP 0.8621
518 5FL 0.8620
519 PIQ 0.8620
520 PW1 0.8619
521 0XR 0.8618
522 VAL VAL 0.8618
523 4XF 0.8618
524 5E4 0.8618
525 EF2 0.8617
526 CK2 0.8614
527 ZYQ 0.8611
528 2L2 0.8610
529 68A 0.8609
530 Q0K 0.8607
531 26A 0.8607
532 LWS 0.8606
533 61M 0.8605
534 TH4 0.8605
535 X0U 0.8604
536 OCZ 0.8604
537 IAC 0.8604
538 MAJ 0.8604
539 57D 0.8602
540 CHQ 0.8599
541 0JD 0.8598
542 NK5 0.8598
543 ZRL 0.8597
544 JCZ 0.8597
545 BNY 0.8594
546 DE3 0.8594
547 2PK 0.8594
548 2FX 0.8592
549 AMR 0.8591
550 DBQ 0.8590
551 H75 0.8588
552 6HP 0.8584
553 657 0.8584
554 4K2 0.8583
555 JMQ 0.8582
556 FT3 0.8582
557 AP6 0.8579
558 5TY 0.8577
559 2D2 0.8577
560 KMP 0.8574
561 TYP 0.8573
562 FHI 0.8571
563 EYV 0.8571
564 SB7 0.8567
565 FT1 0.8566
566 535 0.8565
567 3GC 0.8564
568 DGO Z61 0.8562
569 AFX 0.8562
570 MBY 0.8560
571 AH9 0.8558
572 IMQ 0.8546
573 TU0 0.8544
574 5NN 0.8540
575 17C 0.8538
576 67Y 0.8535
577 Y0V 0.8534
578 7XX 0.8534
579 EUH 0.8532
580 BGC OXZ 0.8530
581 TIZ 0.8530
582 89J 0.8521
583 HO4 0.8520
584 RK4 0.8516
585 TZM 0.8515
Ligand no: 2; Ligand: EHS; Similar ligands found: 1
No: Ligand Similarity coefficient
1 5LC 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A5D; Ligand: 5LC; 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: 5a5d.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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