Receptor
PDB id Resolution Class Description Source Keywords
4lcn 1.8 Å EC: 3.5.-.- CRYTSAL STRUCTURE OF NE0047 IN COMPLEX WITH 2'-DEOXY-GUANOSI NITROSOMONAS EUROPAEA CDA FOLD DEAMINASE HYDROLASE
Ref.: STRUCTURAL BASIS OF THE SUBSTRATE SPECIFICITY OF CY DEAMINASE SUPERFAMILY GUANINE DEAMINASE BIOCHEMISTRY V. 52 8106 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:201;
B:201;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
EDO B:203;
B:202;
A:203;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
GNG A:202;
 Valid;
 none;
 Ka = 91000 M^-1
267.241 C10 H13 N5 O4 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4LCN 1.8 Å EC: 3.5.-.- CRYTSAL STRUCTURE OF NE0047 IN COMPLEX WITH 2'-DEOXY-GUANOSI NITROSOMONAS EUROPAEA CDA FOLD DEAMINASE HYDROLASE
Ref.: STRUCTURAL BASIS OF THE SUBSTRATE SPECIFICITY OF CY DEAMINASE SUPERFAMILY GUANINE DEAMINASE BIOCHEMISTRY V. 52 8106 2013
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4LD2 Ka = 43000 M^-1 CTN C9 H13 N3 O5 C1=CN(C(=O....
2 4LC5 - 9MG C6 H7 N5 O Cn1cnc2c1n....
3 4HRQ - AZG C4 H4 N6 O c12c(nc(nc....
4 4LCP - 6AP C5 H6 N6 c1[nH]c2c(....
5 4LCN Ka = 91000 M^-1 GNG C10 H13 N5 O4 c1nc2c(n1[....
6 4HRW - AZG C4 H4 N6 O c12c(nc(nc....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4LD2 Ka = 43000 M^-1 CTN C9 H13 N3 O5 C1=CN(C(=O....
2 4LC5 - 9MG C6 H7 N5 O Cn1cnc2c1n....
3 4HRQ - AZG C4 H4 N6 O c12c(nc(nc....
4 4LCP - 6AP C5 H6 N6 c1[nH]c2c(....
5 4LCN Ka = 91000 M^-1 GNG C10 H13 N5 O4 c1nc2c(n1[....
6 4HRW - AZG C4 H4 N6 O c12c(nc(nc....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4LD2 Ka = 43000 M^-1 CTN C9 H13 N3 O5 C1=CN(C(=O....
2 4LC5 - 9MG C6 H7 N5 O Cn1cnc2c1n....
3 4HRQ - AZG C4 H4 N6 O c12c(nc(nc....
4 4LCP - 6AP C5 H6 N6 c1[nH]c2c(....
5 4LCN Ka = 91000 M^-1 GNG C10 H13 N5 O4 c1nc2c(n1[....
6 4HRW - AZG C4 H4 N6 O c12c(nc(nc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GNG; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 GNG 1 1
2 6CG 0.470588 0.777778
3 G2Q 0.447917 0.860759
4 C1Z 0.438776 0.833333
5 EXX 0.407895 0.746667
6 3D1 0.402597 0.873239
7 3L1 0.402597 0.873239
Similar Ligands (3D)
Ligand no: 1; Ligand: GNG; Similar ligands found: 536
No: Ligand Similarity coefficient
1 2FD 0.9995
2 CL9 0.9950
3 2FA 0.9824
4 MDR 0.9809
5 GMP 0.9798
6 5F1 0.9759
7 IMG 0.9736
8 CDY 0.9718
9 8HG 0.9718
10 6CR 0.9683
11 MG7 0.9681
12 DCF 0.9662
13 4UO 0.9641
14 ADN 0.9638
15 9DI 0.9617
16 5N5 0.9605
17 FMB 0.9603
18 FMC 0.9582
19 CFE 0.9581
20 5FD 0.9565
21 7D7 0.9560
22 A4D 0.9540
23 1DA 0.9522
24 THM 0.9518
25 FTU 0.9507
26 A 0.9498
27 IMH 0.9486
28 UA2 0.9481
29 5CD 0.9479
30 PRH 0.9475
31 AD3 0.9472
32 NOS 0.9471
33 3BH 0.9458
34 5AD 0.9457
35 Y3J 0.9456
36 0DN 0.9455
37 5ID 0.9451
38 FM2 0.9442
39 6MD 0.9439
40 HPR 0.9438
41 DBM 0.9437
42 FM1 0.9433
43 3AD 0.9426
44 TBN 0.9420
45 8OX 0.9420
46 TAL 0.9419
47 RPP 0.9419
48 5BT 0.9418
49 RFZ 0.9415
50 RAB 0.9401
51 13A 0.9400
52 PUR 0.9394
53 MTP 0.9385
54 PE2 0.9384
55 MTH 0.9373
56 5MD 0.9372
57 NWW 0.9362
58 GA2 0.9358
59 MTA 0.9349
60 ARJ 0.9323
61 MTI 0.9309
62 MTM 0.9308
63 TMC 0.9297
64 XYA 0.9288
65 XTS 0.9278
66 H7S 0.9278
67 NWQ 0.9268
68 B86 0.9263
69 EKH 0.9262
70 AC2 0.9257
71 MCY 0.9249
72 5I5 0.9243
73 SNI 0.9242
74 SCT 0.9242
75 5NB 0.9238
76 26A 0.9226
77 ZYV 0.9221
78 A4V 0.9207
79 3DT 0.9206
80 CTE 0.9200
81 6ZW 0.9198
82 5V7 0.9196
83 ID2 0.9192
84 AHU 0.9175
85 F01 0.9174
86 DUR 0.9156
87 ZYW 0.9155
88 CC5 0.9148
89 2QV 0.9148
90 92O 0.9142
91 NOC 0.9142
92 5UD 0.9136
93 2QU 0.9133
94 LLT 0.9132
95 8DA 0.9128
96 MCF 0.9124
97 ZAS 0.9124
98 X2M 0.9110
99 TO1 0.9107
100 BC3 0.9092
101 HO4 0.9080
102 7CI 0.9072
103 96Z 0.9071
104 MFR 0.9067
105 XFE 0.9056
106 B5A 0.9049
107 5ER 0.9049
108 5NN 0.9041
109 DTE 0.9040
110 Q11 0.9039
111 AFX 0.9035
112 KF5 0.9032
113 HBI 0.9028
114 ZJB 0.9027
115 4ZF 0.9026
116 5JT 0.9025
117 AOJ 0.9017
118 GL6 0.9014
119 NEU 0.9010
120 BVD 0.9009
121 2UD 0.9009
122 N8M 0.9009
123 NIY 0.9006
124 DBQ 0.9002
125 X0T 0.8997
126 2L2 0.8997
127 ZIQ 0.8996
128 DG 0.8993
129 KWB 0.8991
130 1Q4 0.8986
131 5E5 0.8979
132 NEO 0.8976
133 TRP 0.8973
134 SGP 0.8973
135 DBS 0.8967
136 SGV 0.8967
137 3GX 0.8965
138 C4E 0.8965
139 3RP 0.8963
140 H4B 0.8957
141 0SY 0.8955
142 PJK 0.8953
143 AJ4 0.8953
144 ACE TRP 0.8950
145 DCZ 0.8945
146 BB4 0.8944
147 BIO 0.8944
148 II4 0.8940
149 YE7 0.8937
150 88R 0.8931
151 DXK 0.8930
152 9E3 0.8929
153 NWD 0.8929
154 5SJ 0.8926
155 HVE 0.8925
156 O9Q 0.8925
157 M01 0.8921
158 4GU 0.8918
159 ML1 0.8918
160 96U 0.8914
161 JY4 0.8914
162 WG8 0.8913
163 AGI 0.8912
164 5TZ 0.8910
165 ITW 0.8909
166 URI 0.8907
167 ZEA 0.8904
168 P2L 0.8901
169 IM5 0.8901
170 MPU 0.8900
171 PIQ 0.8900
172 5P7 0.8899
173 F40 0.8898
174 ZSP 0.8898
175 9UL 0.8896
176 CDJ 0.8896
177 LI7 0.8893
178 3WN 0.8892
179 3WO 0.8892
180 JCZ 0.8890
181 LFN 0.8890
182 9CE 0.8889
183 4Z9 0.8885
184 0J4 0.8885
185 CTN 0.8883
186 0J2 0.8883
187 JMQ 0.8883
188 MBY 0.8881
189 3GC 0.8879
190 MIL 0.8877
191 H2B 0.8877
192 78U 0.8876
193 22L 0.8873
194 MZR 0.8869
195 M3W 0.8868
196 OUA 0.8866
197 78P 0.8865
198 2P3 0.8864
199 LL1 0.8863
200 Z17 0.8862
201 5XL 0.8861
202 3Y7 0.8861
203 LUM 0.8860
204 XYP XDN 0.8859
205 XDN XYP 0.8859
206 XIF XYP 0.8855
207 XYP XIF 0.8855
208 ZRK 0.8855
209 092 0.8854
210 BZC 0.8853
211 QUE 0.8852
212 LU2 0.8851
213 JRO 0.8850
214 M02 0.8849
215 4CN 0.8849
216 CMU 0.8845
217 MUX 0.8844
218 3WK 0.8842
219 EXL 0.8842
220 5B2 0.8841
221 4AB 0.8841
222 RE4 0.8839
223 PVQ 0.8837
224 14Z 0.8837
225 M83 0.8837
226 NQ7 0.8835
227 VUP 0.8834
228 ZEZ 0.8833
229 Q5M 0.8833
230 ID8 0.8832
231 NE2 0.8830
232 P4L 0.8829
233 DGP 0.8826
234 G6P 0.8826
235 5E4 0.8824
236 57D 0.8822
237 XYP XYP 0.8821
238 2K8 0.8816
239 DTR 0.8810
240 SG2 0.8810
241 CC6 0.8809
242 833 0.8809
243 38B 0.8809
244 ETV 0.8807
245 KLV 0.8807
246 IA2 0.8806
247 1TD 0.8806
248 39Z 0.8804
249 JAK 0.8803
250 QKU 0.8802
251 3D8 0.8800
252 NEC 0.8798
253 B61 0.8797
254 ALN 0.8794
255 38E 0.8794
256 1ZC 0.8793
257 VT3 0.8793
258 XYP AHR 0.8790
259 IXG 0.8789
260 WS6 0.8788
261 7AP 0.8788
262 5P3 0.8787
263 ACK 0.8787
264 CCV 0.8786
265 A4G 0.8786
266 5GP 0.8784
267 IOP 0.8784
268 1V1 0.8784
269 PCQ 0.8782
270 RGG 0.8779
271 DIH 0.8779
272 3JC 0.8778
273 KP2 0.8778
274 1KX 0.8775
275 Z21 0.8774
276 W8L 0.8773
277 H35 0.8772
278 IOS 0.8771
279 6BK 0.8770
280 4R1 0.8769
281 BG6 0.8766
282 1QV 0.8765
283 PBQ 0.8765
284 AVX 0.8764
285 NPL 0.8763
286 5F7 0.8761
287 A73 0.8761
288 AR3 0.8761
289 THU 0.8760
290 CPW 0.8760
291 5BX 0.8759
292 EXG 0.8759
293 G 0.8759
294 PLP 0.8759
295 6J3 0.8758
296 PRL 0.8758
297 PMP 0.8758
298 FF2 0.8758
299 BJ4 0.8757
300 CGW 0.8756
301 GJK 0.8756
302 SY4 0.8754
303 50Q 0.8752
304 XYS XYP 0.8751
305 IMK 0.8751
306 M78 0.8751
307 XMP 0.8750
308 QQY 0.8750
309 ITE 0.8750
310 NU3 0.8750
311 2L1 0.8748
312 4L2 0.8747
313 QMS 0.8747
314 HRM 0.8747
315 NTF 0.8746
316 2WU 0.8745
317 AV4 0.8745
318 E9L 0.8742
319 CTD 0.8742
320 5AE 0.8742
321 APS 0.8741
322 ONZ 0.8740
323 DFL 0.8739
324 MBP 0.8737
325 ZRL 0.8736
326 XEV 0.8735
327 DDU 0.8735
328 6XC 0.8734
329 CG8 0.8734
330 7A9 0.8732
331 FER 0.8732
332 O9Z 0.8732
333 OLU 0.8732
334 4Y2 0.8731
335 CNI 0.8730
336 TDI 0.8729
337 NAR 0.8729
338 3WL 0.8727
339 BHS 0.8727
340 28B 0.8726
341 EMU 0.8726
342 HMD 0.8726
343 KMP 0.8725
344 56N 0.8724
345 EXR 0.8724
346 PVK 0.8724
347 ET0 0.8723
348 2JK 0.8723
349 20D 0.8722
350 TIA 0.8721
351 25F 0.8721
352 4VT 0.8721
353 28A 0.8720
354 7L4 0.8719
355 0DF 0.8717
356 M6P 0.8717
357 CZ0 0.8716
358 ASE 0.8716
359 H2W 0.8716
360 SGW 0.8716
361 581 0.8715
362 9OF 0.8715
363 6J9 0.8715
364 UL1 0.8713
365 BBY 0.8713
366 JO5 0.8710
367 AGV 0.8708
368 3AK 0.8708
369 GI1 0.8706
370 0GA 0.8704
371 CJZ 0.8703
372 4P8 0.8703
373 JWS 0.8701
374 HWH 0.8701
375 0OK 0.8701
376 QQX 0.8700
377 BRY 0.8695
378 L5D 0.8693
379 OUB 0.8693
380 0Q2 0.8691
381 2KU 0.8690
382 78Y 0.8689
383 IQQ 0.8688
384 M5H 0.8688
385 94M 0.8688
386 Q4G 0.8687
387 7D0 0.8687
388 L3L 0.8686
389 8G6 0.8685
390 B4O 0.8682
391 3F4 0.8682
392 49P 0.8682
393 SZ5 0.8680
394 H70 0.8680
395 FWD 0.8680
396 IDZ 0.8680
397 JF8 0.8680
398 NE1 0.8679
399 QUB 0.8678
400 S7D 0.8676
401 4WF 0.8675
402 MUK 0.8675
403 DNQ 0.8675
404 BHM 0.8674
405 FNT 0.8673
406 5WS 0.8671
407 8Y7 0.8671
408 TQU 0.8671
409 1FL 0.8670
410 1V3 0.8670
411 NXB 0.8670
412 6DQ 0.8669
413 Z8B 0.8669
414 1V4 0.8669
415 C1Y 0.8669
416 GRX 0.8668
417 XDL XYP 0.8667
418 6U5 0.8667
419 FY8 0.8663
420 D80 0.8662
421 PMM 0.8662
422 URD 0.8661
423 774 0.8661
424 CHQ 0.8661
425 Z25 0.8659
426 W29 0.8658
427 933 0.8656
428 LM7 0.8656
429 BP7 0.8656
430 KYN 0.8655
431 4F0 0.8654
432 3GP 0.8654
433 X04 0.8653
434 RNK 0.8653
435 CWD 0.8652
436 M6D 0.8650
437 QR2 0.8649
438 EAT 0.8649
439 I5A 0.8649
440 6NZ 0.8648
441 B2L 0.8647
442 22T 0.8646
443 ON1 0.8645
444 JYK 0.8644
445 D87 0.8644
446 AMP 0.8644
447 XYP XYS 0.8643
448 X48 0.8642
449 3WJ 0.8642
450 2GQ 0.8641
451 EZN 0.8640
452 WV7 0.8639
453 BWD 0.8637
454 OUG 0.8637
455 SYE 0.8635
456 MXD 0.8635
457 NKI 0.8635
458 WLH 0.8634
459 B52 0.8633
460 RGK 0.8633
461 9JT 0.8631
462 ARP 0.8631
463 4G2 0.8631
464 F5C 0.8631
465 M3Q 0.8630
466 D5M 0.8628
467 0FR 0.8625
468 IWD 0.8624
469 145 0.8624
470 PW1 0.8624
471 MYC 0.8624
472 SX3 0.8623
473 6GP 0.8622
474 A1Y 0.8621
475 2J1 0.8620
476 1DR 0.8620
477 EMO 0.8619
478 96R 0.8618
479 7ZC 0.8617
480 A5H 0.8617
481 XG1 0.8616
482 N2M 0.8616
483 0HY 0.8615
484 Q9T 0.8615
485 6TJ 0.8611
486 FQX 0.8611
487 SU9 0.8604
488 DAH 0.8603
489 G30 0.8603
490 HFT 0.8602
491 FUC GAL 0.8602
492 5WN 0.8601
493 IQZ 0.8600
494 C0H 0.8598
495 RHN 0.8598
496 GEO 0.8596
497 9B3 0.8594
498 EV2 0.8592
499 L21 0.8592
500 47V 0.8592
501 TCR 0.8588
502 51Y 0.8588
503 DX2 0.8587
504 TU0 0.8586
505 UUA 0.8585
506 AMR 0.8583
507 54X 0.8580
508 BUX 0.8575
509 8HH 0.8575
510 IMP 0.8574
511 2D2 0.8572
512 O9T 0.8572
513 2DL 0.8569
514 JO8 0.8566
515 5AV 0.8566
516 JP2 0.8565
517 53X 0.8561
518 7EH 0.8560
519 5XK 0.8559
520 CWE 0.8550
521 ANC 0.8549
522 X6P 0.8546
523 CX6 0.8538
524 CX5 0.8537
525 2LW 0.8537
526 JOV 0.8536
527 4FF 0.8536
528 UAY 0.8534
529 7VF 0.8532
530 NRA 0.8531
531 DS8 0.8528
532 DQH 0.8524
533 HA6 0.8520
534 GLP 0.8514
535 885 0.8513
536 LMZ 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4LCN; Ligand: GNG; 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: 4lcn.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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