Receptor
PDB id Resolution Class Description Source Keywords
3N1A 2 Å EC: 3.2.1.14 CRYSTAL STRICTURE OF E145G/Y227F CHITINASE IN COMPLEX WITH C HIS-L-PRO) FROM BACILLUS CEREUS NCTU2 BACILLUS CEREUS CHITINASE CHINCTU2 COMPLEX CYCLO-(L-HIS-L-PRO) MUTATIONHYDROLASE
Ref.: CRYSTAL STRUCTURES OF BACILLUS CEREUS NCTU2 CHITINA COMPLEXES WITH CHITOOLIGOMERS REVEAL NOVEL SUBSTRAT FOR CATALYSIS: A CHITINASE WITHOUT CHITIN-BINDING A INSERTION DOMAINS J.BIOL.CHEM. V. 285 31603 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CHQ A:1514;
Valid;
none;
submit data
234.254 C11 H14 N4 O2 c1c([...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3N17 1.2 Å EC: 3.2.1.14 CRYSTAL STRICTURE OF E145Q/Y227F CHITINASE IN COMPLEX WITH N BACILLUS CEREUS NCTU2 BACILLUS CEREUS CHITINASE CHINCTU2 COMPLEX NAG MUTATION HYDROLASE
Ref.: CRYSTAL STRUCTURES OF BACILLUS CEREUS NCTU2 CHITINA COMPLEXES WITH CHITOOLIGOMERS REVEAL NOVEL SUBSTRAT FOR CATALYSIS: A CHITINASE WITHOUT CHITIN-BINDING A INSERTION DOMAINS J.BIOL.CHEM. V. 285 31603 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3N17 - NAG NAG n/a n/a
2 3N1A - CHQ C11 H14 N4 O2 c1c([nH]cn....
3 3N13 - NAG NAG n/a n/a
4 3N18 - NAG NAG NAG NAG n/a n/a
5 3N15 - NAG NAG n/a n/a
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3N17 - NAG NAG n/a n/a
2 3N1A - CHQ C11 H14 N4 O2 c1c([nH]cn....
3 3N13 - NAG NAG n/a n/a
4 3N18 - NAG NAG NAG NAG n/a n/a
5 3N15 - NAG NAG n/a n/a
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 11 families.
1 3N17 - NAG NAG n/a n/a
2 3N1A - CHQ C11 H14 N4 O2 c1c([nH]cn....
3 3N13 - NAG NAG n/a n/a
4 3N18 - NAG NAG NAG NAG n/a n/a
5 3N15 - NAG NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CHQ; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CHQ 1 1
2 TYP 0.514286 0.821429
3 QRP 0.506494 0.903846
4 ALJ 0.413333 0.821429
Similar Ligands (3D)
Ligand no: 1; Ligand: CHQ; Similar ligands found: 714
No: Ligand Similarity coefficient
1 HA6 0.9386
2 Q0K 0.9334
3 NEU 0.9326
4 5NN 0.9322
5 0FR 0.9301
6 H35 0.9300
7 5V7 0.9285
8 AP6 0.9284
9 MPU 0.9278
10 BIO 0.9267
11 7AP 0.9263
12 ZSP 0.9262
13 LP8 0.9256
14 0OK 0.9240
15 CX6 0.9239
16 ONZ 0.9235
17 8Y7 0.9228
18 ZHA 0.9215
19 3GX 0.9213
20 5VU 0.9198
21 1V4 0.9191
22 DX2 0.9174
23 H4B 0.9171
24 PIQ 0.9170
25 HBI 0.9165
26 7L4 0.9164
27 3VX 0.9164
28 KF5 0.9162
29 CUH 0.9160
30 HHS 0.9159
31 B56 0.9153
32 0UL 0.9149
33 N0Z 0.9146
34 P4L 0.9143
35 2GQ 0.9142
36 H2B 0.9141
37 1V3 0.9140
38 4AB 0.9137
39 AMR 0.9136
40 3Y7 0.9136
41 MD6 0.9131
42 MUX 0.9129
43 PYU 0.9125
44 E1K 0.9125
45 A4V 0.9125
46 2QU 0.9123
47 E6Q 0.9123
48 N91 0.9116
49 KP2 0.9112
50 FCD 0.9112
51 9F8 0.9110
52 NEO 0.9109
53 F40 0.9108
54 G6P 0.9108
55 MPP 0.9105
56 HHV 0.9103
57 B61 0.9100
58 5TY 0.9098
59 4AU 0.9094
60 L3L 0.9093
61 B21 0.9091
62 RVE 0.9088
63 1QV 0.9083
64 AQN 0.9083
65 L21 0.9080
66 RSV 0.9080
67 1DR 0.9076
68 8SK 0.9075
69 DXK 0.9072
70 4FE 0.9070
71 2JX 0.9069
72 LIG 0.9062
73 GZV 0.9062
74 JCZ 0.9058
75 Z25 0.9056
76 PLP 0.9055
77 LL1 0.9051
78 5E5 0.9051
79 2PK 0.9050
80 7PJ 0.9048
81 EQA 0.9047
82 9CE 0.9042
83 JTA 0.9041
84 CG 0.9040
85 4WF 0.9039
86 HNT 0.9038
87 848 0.9037
88 2K8 0.9035
89 6DQ 0.9035
90 GXG 0.9034
91 1EL 0.9034
92 FYR 0.9033
93 2L1 0.9032
94 363 0.9031
95 6J5 0.9029
96 SJK 0.9029
97 GNV 0.9028
98 EYY 0.9026
99 LR8 0.9025
100 H75 0.9025
101 2P3 0.9025
102 MFR 0.9024
103 M3F 0.9021
104 VT3 0.9020
105 I2E 0.9018
106 4CN 0.9018
107 BHS 0.9017
108 6FB 0.9012
109 GXD 0.9009
110 JP2 0.9008
111 ZRK 0.9008
112 NIY 0.9007
113 4KR 0.9006
114 EV2 0.9006
115 NDD 0.9005
116 1FE 0.9004
117 KLV 0.9001
118 Y3L 0.9000
119 3VS 0.9000
120 8D6 0.9000
121 NYJ 0.9000
122 2FX 0.8998
123 LTN 0.8998
124 92O 0.8997
125 E9L 0.8997
126 QIV 0.8995
127 F5C 0.8993
128 BGU 0.8992
129 2PV 0.8990
130 X0T 0.8988
131 FER 0.8988
132 JF8 0.8987
133 FUZ 0.8987
134 EXL 0.8986
135 3WL 0.8986
136 PMP 0.8986
137 96R 0.8984
138 P4T 0.8984
139 C4E 0.8984
140 CC5 0.8982
141 4NR 0.8981
142 BG6 0.8981
143 NKI 0.8979
144 YE7 0.8978
145 56N 0.8978
146 2AN 0.8978
147 XCG 0.8973
148 SGW 0.8973
149 GI1 0.8973
150 78P 0.8972
151 96U 0.8972
152 VC3 0.8972
153 9JH 0.8971
154 3JM 0.8971
155 MJW 0.8971
156 MW5 0.8970
157 B23 0.8970
158 3G3 0.8969
159 UN9 0.8968
160 TMG 0.8967
161 KYN 0.8966
162 S0D 0.8966
163 ZRL 0.8962
164 TRP 0.8961
165 OLU 0.8960
166 57D 0.8960
167 Q5M 0.8960
168 V1T 0.8958
169 ZEA 0.8958
170 54X 0.8956
171 5XL 0.8956
172 68A 0.8955
173 3IP 0.8955
174 M02 0.8954
175 7EH 0.8954
176 0DF 0.8953
177 D9Z 0.8950
178 M3W 0.8950
179 A6W 0.8950
180 IQW 0.8948
181 6TJ 0.8947
182 GEN 0.8947
183 NRA 0.8946
184 NPL 0.8945
185 ALN 0.8945
186 ZYQ 0.8944
187 LFN 0.8944
188 TID 0.8943
189 K7H 0.8942
190 GJK 0.8942
191 N2M 0.8942
192 WLH 0.8942
193 EYJ 0.8941
194 833 0.8940
195 5WT 0.8940
196 B2E 0.8940
197 8MO 0.8939
198 2J1 0.8939
199 2QV 0.8939
200 ZEZ 0.8939
201 20D 0.8935
202 GLP 0.8933
203 IOP 0.8933
204 N1E 0.8931
205 JBZ 0.8931
206 PRL 0.8930
207 UAY 0.8929
208 96Z 0.8927
209 QNM 0.8925
210 3JC 0.8924
211 CTE 0.8923
212 H2W 0.8923
213 TCR 0.8922
214 XIF XYP 0.8920
215 PLR 0.8919
216 AC2 0.8919
217 1V1 0.8916
218 4R1 0.8916
219 DFL 0.8915
220 MXD 0.8913
221 3D3 0.8913
222 VUP 0.8913
223 9FH 0.8911
224 5B2 0.8911
225 25F 0.8910
226 CDJ 0.8910
227 M6P 0.8910
228 M6D 0.8908
229 8HC 0.8908
230 RNK 0.8907
231 W8L 0.8906
232 9E3 0.8906
233 6HP 0.8905
234 K25 0.8905
235 3AK 0.8905
236 L2K 0.8904
237 CMU 0.8901
238 537 0.8901
239 PMM 0.8900
240 EES 0.8900
241 S60 0.8900
242 X04 0.8897
243 2L2 0.8897
244 6P3 0.8897
245 C0W 0.8895
246 5M2 0.8894
247 3D8 0.8894
248 PQT 0.8894
249 AJD 0.8893
250 COL 0.8893
251 M78 0.8893
252 4BX 0.8893
253 HRM 0.8893
254 B5A 0.8893
255 ITE 0.8892
256 1AJ 0.8892
257 IKY 0.8892
258 3F4 0.8891
259 0SY 0.8891
260 AH3 0.8891
261 DTE 0.8890
262 FNA 0.8890
263 BA5 0.8890
264 EQU 0.8890
265 3LJ 0.8889
266 0FK 0.8889
267 QIF 0.8887
268 OQC 0.8886
269 QBP 0.8886
270 5WS 0.8886
271 MFZ 0.8885
272 3WJ 0.8884
273 9VQ 0.8882
274 78Y 0.8881
275 ZIP 0.8881
276 M01 0.8878
277 IDD 0.8877
278 5S9 0.8875
279 KWB 0.8874
280 HVE 0.8874
281 OPA 0.8872
282 HHR 0.8871
283 AJ1 0.8871
284 SZ5 0.8870
285 II4 0.8870
286 EMU 0.8870
287 FQX 0.8869
288 GJB 0.8869
289 GA2 0.8869
290 ALR 0.8867
291 2J5 0.8867
292 BC3 0.8866
293 PXP 0.8865
294 NAL 0.8863
295 5OO 0.8863
296 X48 0.8863
297 RHN 0.8863
298 4KL 0.8863
299 S98 0.8863
300 FF2 0.8863
301 HBO 0.8862
302 9BF 0.8861
303 39Z 0.8860
304 A73 0.8860
305 Z21 0.8859
306 FC2 0.8859
307 2D2 0.8858
308 PH2 0.8858
309 22L 0.8857
310 2WU 0.8857
311 2LT 0.8856
312 WV7 0.8856
313 NZ9 0.8856
314 S0I 0.8855
315 B4O 0.8855
316 HFT 0.8854
317 GI3 0.8854
318 CUT 0.8853
319 OA4 0.8850
320 V15 0.8850
321 YO5 0.8850
322 22T 0.8849
323 SQM 0.8849
324 E9S 0.8848
325 9KZ 0.8848
326 D64 0.8847
327 LI7 0.8846
328 3IL 0.8846
329 LUM 0.8846
330 AH9 0.8845
331 3SU 0.8845
332 DBQ 0.8843
333 TLG 0.8843
334 BGP 0.8841
335 7ZL 0.8841
336 OTA 0.8840
337 HH6 0.8839
338 DHC 0.8838
339 4GU 0.8836
340 WCU 0.8836
341 DRG 0.8836
342 ITW 0.8835
343 EVO 0.8835
344 CDY 0.8833
345 6SD 0.8833
346 7I2 0.8831
347 38E 0.8831
348 GO2 0.8831
349 NIF 0.8831
350 397 0.8830
351 5P3 0.8830
352 6FG 0.8829
353 GO8 0.8827
354 9TF 0.8825
355 344 0.8824
356 6QF 0.8824
357 4EU 0.8823
358 E3X 0.8823
359 12R 0.8823
360 9OF 0.8822
361 CSN 0.8822
362 LWS 0.8822
363 PW1 0.8822
364 TOH 0.8821
365 AZY 0.8820
366 Y0V 0.8820
367 3JN 0.8819
368 EST 0.8819
369 L07 0.8818
370 FYJ 0.8817
371 AJG 0.8816
372 BIK 0.8813
373 5OR 0.8813
374 RGK 0.8811
375 KU1 0.8810
376 FDR 0.8808
377 OX2 0.8807
378 ARP 0.8807
379 0J2 0.8806
380 AVX 0.8806
381 CLU 0.8805
382 IL5 0.8805
383 FPL 0.8805
384 1EB 0.8803
385 LJ4 0.8802
386 P93 0.8802
387 5GT 0.8801
388 4Z9 0.8800
389 6ZE 0.8800
390 3UG 0.8799
391 TZM 0.8798
392 QR2 0.8798
393 OSB 0.8798
394 DAH 0.8795
395 6BK 0.8792
396 S0G 0.8791
397 19E 0.8791
398 5WN 0.8791
399 MJ5 0.8791
400 EXG 0.8790
401 2L3 0.8789
402 657 0.8788
403 5F8 0.8787
404 8V8 0.8787
405 THA 0.8787
406 MUR 0.8786
407 WL3 0.8786
408 NAG 0.8785
409 X0U 0.8785
410 D1Y 0.8784
411 272 0.8784
412 EE8 0.8783
413 PQM 0.8783
414 ANF 0.8781
415 BGN 0.8780
416 5AD 0.8780
417 C82 0.8779
418 ELH 0.8779
419 0QV 0.8779
420 PZP 0.8778
421 5E4 0.8778
422 NWD 0.8778
423 4F8 0.8777
424 4HB 0.8774
425 9NB 0.8774
426 EAE 0.8773
427 ANC 0.8773
428 BDI 0.8770
429 CP6 0.8769
430 YEX 0.8769
431 TXQ 0.8769
432 BQ2 0.8769
433 AVA 0.8769
434 BPY 0.8768
435 CQW 0.8768
436 6C8 0.8766
437 BBY 0.8765
438 CH8 0.8764
439 GI4 0.8764
440 EYV 0.8764
441 JRO 0.8763
442 2JK 0.8761
443 774 0.8761
444 7FU 0.8760
445 G1P 0.8759
446 F18 0.8758
447 DTR 0.8756
448 IQZ 0.8755
449 PLP PMP 0.8754
450 26C 0.8754
451 A5Q 0.8754
452 CMG 0.8753
453 LO1 0.8753
454 J3Z 0.8752
455 TR7 0.8750
456 BJ4 0.8750
457 QMS 0.8749
458 KMY 0.8749
459 AA 0.8749
460 67Y 0.8749
461 4Z1 0.8747
462 RKV 0.8746
463 3J8 0.8746
464 CIY 0.8746
465 GC3 0.8744
466 DNQ 0.8744
467 KTM 0.8743
468 JAH 0.8743
469 3VQ 0.8741
470 FC3 0.8740
471 NTF 0.8739
472 A5H 0.8738
473 SG2 0.8737
474 5TO 0.8736
475 1BW 0.8734
476 GAT 0.8733
477 A6P 0.8732
478 BZM 0.8732
479 ZME 0.8731
480 6J9 0.8730
481 YZ9 0.8730
482 GB4 0.8730
483 DT7 0.8729
484 FCW 0.8729
485 X2M 0.8727
486 LR2 0.8725
487 4FC 0.8725
488 7A9 0.8724
489 6C9 0.8723
490 FZM 0.8723
491 IBC 0.8722
492 EQW 0.8721
493 ZZZ 0.8720
494 IDZ 0.8720
495 JF2 0.8720
496 YOF 0.8719
497 AGI 0.8719
498 2QC 0.8719
499 ESR 0.8718
500 EXD 0.8717
501 91F 0.8717
502 GNY 0.8713
503 6VW 0.8713
504 0J5 0.8713
505 8OB 0.8712
506 CX4 0.8712
507 0J4 0.8711
508 YE6 0.8711
509 MKN 0.8711
510 TQL 0.8710
511 NFZ 0.8710
512 4L2 0.8709
513 6KT 0.8709
514 ERZ 0.8709
515 5ER 0.8707
516 B41 0.8707
517 P0P 0.8705
518 N7I 0.8704
519 1HN 0.8704
520 8G6 0.8704
521 C53 0.8703
522 ZYR 0.8703
523 9JT 0.8702
524 3B4 0.8701
525 52F 0.8701
526 K44 0.8701
527 XYP XYP 0.8699
528 VM1 0.8699
529 0GA 0.8698
530 A7Q 0.8697
531 EUH 0.8696
532 JXK 0.8696
533 1HP 0.8694
534 DX6 0.8693
535 I4D 0.8692
536 R18 0.8691
537 GDL 0.8689
538 SOJ 0.8689
539 SYE 0.8688
540 CUE 0.8688
541 GVY 0.8687
542 C93 0.8686
543 HC4 0.8686
544 3L1 0.8685
545 M5H 0.8685
546 8OE 0.8684
547 1ZC 0.8683
548 S7G 0.8682
549 P1J 0.8680
550 PUE 0.8678
551 3DT 0.8676
552 9UL 0.8675
553 6C5 0.8674
554 4FF 0.8673
555 6QT 0.8672
556 4I8 0.8671
557 1XS 0.8671
558 BVS 0.8671
559 ALE 0.8670
560 NQ8 0.8670
561 KYA 0.8670
562 A63 0.8667
563 XYS XYP 0.8665
564 5JT 0.8664
565 UQ1 0.8662
566 BZE 0.8662
567 GNG 0.8661
568 DUR 0.8661
569 PNP 0.8660
570 4ZF 0.8660
571 5F5 0.8660
572 FWD 0.8658
573 THM 0.8656
574 CNI 0.8656
575 AOX 0.8654
576 5WK 0.8654
577 3D1 0.8653
578 DNA 0.8653
579 0X2 0.8653
580 NBV 0.8653
581 NDG 0.8653
582 372 0.8652
583 KMP 0.8651
584 SWX 0.8650
585 CZ0 0.8650
586 IOS 0.8648
587 G14 0.8647
588 7MX 0.8647
589 6C4 0.8647
590 47V 0.8647
591 5FL 0.8647
592 4B0 0.8646
593 WVV 0.8646
594 F2W 0.8645
595 NAR 0.8643
596 SKF 0.8643
597 KZ9 0.8642
598 1YO 0.8642
599 HMD 0.8642
600 MDR 0.8640
601 IPD 0.8640
602 EYM 0.8636
603 8NX 0.8635
604 MIL 0.8634
605 JMG 0.8634
606 0OO 0.8633
607 H0V 0.8633
608 XI7 0.8633
609 ADN 0.8633
610 YIE 0.8632
611 GZ2 0.8632
612 AXX 0.8630
613 7FZ 0.8630
614 B1J 0.8629
615 7VY 0.8628
616 SIJ 0.8627
617 STT 0.8627
618 XFE 0.8626
619 GT1 0.8625
620 WS7 0.8624
621 C6Z 0.8624
622 4RU 0.8623
623 F91 0.8622
624 PTS 0.8620
625 TES 0.8619
626 NHT 0.8619
627 15I 0.8618
628 HWH 0.8618
629 JOH 0.8617
630 ASE 0.8617
631 MMS 0.8616
632 P81 0.8616
633 ENO 0.8615
634 1SS 0.8615
635 ANB 0.8615
636 DHT 0.8612
637 CU8 0.8611
638 78U 0.8611
639 GC2 0.8610
640 21D 0.8609
641 11X 0.8609
642 DX7 0.8608
643 K68 0.8608
644 61M 0.8607
645 CPW 0.8607
646 6H2 0.8605
647 4NS 0.8604
648 U13 0.8602
649 C09 0.8602
650 KTW 0.8600
651 DBS 0.8599
652 STC 0.8597
653 5SD 0.8595
654 KLS 0.8594
655 VJP 0.8594
656 4NP 0.8594
657 F6P 0.8594
658 1HR 0.8593
659 HO6 0.8592
660 Q9T 0.8592
661 QC1 0.8592
662 A9B 0.8590
663 5WW 0.8590
664 AOY 0.8589
665 27B 0.8587
666 LEL 0.8587
667 789 0.8585
668 GB5 0.8584
669 B52 0.8584
670 ASD 0.8583
671 MP5 0.8582
672 0HZ 0.8576
673 5ZM 0.8574
674 08C 0.8573
675 6MW 0.8573
676 NPA 0.8573
677 3W1 0.8572
678 ENG 0.8572
679 S7D 0.8570
680 JYT 0.8567
681 K97 0.8567
682 9PL 0.8567
683 JOB 0.8565
684 2UD 0.8565
685 DYZ 0.8562
686 30G 0.8562
687 8M5 0.8559
688 8HH 0.8558
689 PVK 0.8556
690 FMQ 0.8555
691 M83 0.8553
692 1V8 0.8553
693 AUV 0.8552
694 BZQ 0.8552
695 7VF 0.8551
696 A7H 0.8551
697 GMP 0.8549
698 8UY 0.8547
699 AD3 0.8545
700 MOK 0.8545
701 APS 0.8545
702 0JD 0.8541
703 CWD 0.8538
704 RCM 0.8538
705 W8G 0.8537
706 OUB 0.8537
707 531 0.8535
708 15N 0.8535
709 17M 0.8534
710 EUE 0.8534
711 7G0 0.8527
712 68C 0.8523
713 EF2 0.8519
714 BZS 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3N17; Ligand: NAG NAG; 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: 3n17.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback