Receptor
PDB id Resolution Class Description Source Keywords
4KLV 1.3 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A GNAT SUPERFAMILY ACETYLTRANSFERASE PA COMPLEX WITH 4-METHYLUMBELLIFERYL PHOSPHATE PSEUDOMONAS AERUGINOSA STRUCTURAL GENOMICS PSI-BIOLOGY MIDWEST CENTER FOR STRUCTUGENOMICS MCSG TRANSFERASE
Ref.: STRUCTURAL, FUNCTIONAL, AND INHIBITION STUDIES OF A GCN5-RELATED N-ACETYLTRANSFERASE (GNAT) SUPERFAMILY PA4794: A NEW C-TERMINAL LYSINE PROTEIN ACETYLTRANS FROM PSEUDOMONAS AERUGINOSA. J.BIOL.CHEM. V. 288 30223 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:219;
A:214;
A:209;
A:215;
A:207;
A:217;
A:213;
A:206;
A:208;
A:218;
A:210;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:211;
A:202;
A:212;
A:201;
A:205;
A:203;
A:204;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
KLV A:216;
 Valid;
 none;
 Kd = 165.3 uM
256.149 C10 H9 O6 P CC1=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KOT 1.55 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF A GNAT SUPERFAMILY ACETYLTRANSFERASE PA COMPLEX WITH CEFOTAXIME PSEUDOMONAS AERUGINOSA STRUCTURAL GENOMICS PSI-BIOLOGY MIDWEST CENTER FOR STRUCTUGENOMICS MCSG TRANSFERASE
Ref.: STRUCTURAL, FUNCTIONAL, AND INHIBITION STUDIES OF A GCN5-RELATED N-ACETYLTRANSFERASE (GNAT) SUPERFAMILY PA4794: A NEW C-TERMINAL LYSINE PROTEIN ACETYLTRANS FROM PSEUDOMONAS AERUGINOSA. J.BIOL.CHEM. V. 288 30223 2013
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 4KOX Kd = 16.9 uM CLS C16 H16 N2 O6 S2 CC(=O)OCC1....
2 4KLW - KLW C8 H7 N O3 c1ccc(c(c1....
3 4KOV Kd = 176.7 uM KOV C16 H16 N4 O8 S CO/N=C(/c1....
4 4L8A Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4KLV Kd = 165.3 uM KLV C10 H9 O6 P CC1=CC(=O)....
6 4KOY - CSC C16 H22 N3 O8 S CC(=O)OCC1....
7 4KOT Kd = 3.5 uM CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 5VD6 - 93P C37 H56 N9 O20 P3 S CC(C)(COP(....
9 4KOW Kd = 49.3 uM CFX C16 H17 N3 O7 S2 CO[C@@]1([....
10 4KOR - 4KR C10 H12 N2 O5 S CC(=O)OCC1....
11 4KOU - C04 C16 H15 N5 O7 S2 C=CC1=C(N2....
12 4KOS - 4KO C15 H17 N7 O5 S3 Cn1c(nnn1)....
13 4KUB Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5VDB - 93M C39 H59 N10 O21 P3 S CC(C)(COP(....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 4KOX Kd = 16.9 uM CLS C16 H16 N2 O6 S2 CC(=O)OCC1....
2 4KLW - KLW C8 H7 N O3 c1ccc(c(c1....
3 4KOV Kd = 176.7 uM KOV C16 H16 N4 O8 S CO/N=C(/c1....
4 4L8A Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4KLV Kd = 165.3 uM KLV C10 H9 O6 P CC1=CC(=O)....
6 4KOY - CSC C16 H22 N3 O8 S CC(=O)OCC1....
7 4KOT Kd = 3.5 uM CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 5VD6 - 93P C37 H56 N9 O20 P3 S CC(C)(COP(....
9 4KOW Kd = 49.3 uM CFX C16 H17 N3 O7 S2 CO[C@@]1([....
10 4KOR - 4KR C10 H12 N2 O5 S CC(=O)OCC1....
11 4KOU - C04 C16 H15 N5 O7 S2 C=CC1=C(N2....
12 4KOS - 4KO C15 H17 N7 O5 S3 Cn1c(nnn1)....
13 4KUB Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5VDB - 93M C39 H59 N10 O21 P3 S CC(C)(COP(....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 4KOX Kd = 16.9 uM CLS C16 H16 N2 O6 S2 CC(=O)OCC1....
2 4KLW - KLW C8 H7 N O3 c1ccc(c(c1....
3 4KOV Kd = 176.7 uM KOV C16 H16 N4 O8 S CO/N=C(/c1....
4 4L8A Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 4KLV Kd = 165.3 uM KLV C10 H9 O6 P CC1=CC(=O)....
6 4KOY - CSC C16 H22 N3 O8 S CC(=O)OCC1....
7 4KOT Kd = 3.5 uM CE3 C16 H17 N5 O7 S2 CC(=O)OCC1....
8 5VD6 - 93P C37 H56 N9 O20 P3 S CC(C)(COP(....
9 4KOW Kd = 49.3 uM CFX C16 H17 N3 O7 S2 CO[C@@]1([....
10 4KOR - 4KR C10 H12 N2 O5 S CC(=O)OCC1....
11 4KOU - C04 C16 H15 N5 O7 S2 C=CC1=C(N2....
12 4KOS - 4KO C15 H17 N7 O5 S3 Cn1c(nnn1)....
13 4KUB Kd = 3.9 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 5VDB - 93M C39 H59 N10 O21 P3 S CC(C)(COP(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: KLV; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 KLV 1 1
2 MUX 0.574074 0.755102
3 4MU 0.490196 0.675
4 FUJ 0.40625 0.851064
Similar Ligands (3D)
Ligand no: 1; Ligand: KLV; Similar ligands found: 519
No: Ligand Similarity coefficient
1 5WS 0.9620
2 5WT 0.9450
3 ZHA 0.9414
4 DT7 0.9364
5 2WU 0.9287
6 4R1 0.9285
7 LOT 0.9282
8 Z25 0.9280
9 N2M 0.9267
10 SYE 0.9261
11 ITE 0.9249
12 G6P 0.9233
13 BG6 0.9233
14 S98 0.9230
15 H4B 0.9229
16 A5Q 0.9214
17 LUM 0.9206
18 MPP 0.9187
19 ZRK 0.9187
20 1QV 0.9179
21 2JK 0.9168
22 S60 0.9153
23 PRL 0.9144
24 47V 0.9137
25 QIV 0.9132
26 57D 0.9131
27 DX7 0.9119
28 HRM 0.9118
29 3VX 0.9117
30 NRA 0.9112
31 PLR 0.9108
32 HRD 0.9108
33 5WN 0.9096
34 0SY 0.9095
35 GLP 0.9089
36 3JC 0.9080
37 TCR 0.9078
38 K7H 0.9076
39 N91 0.9072
40 BGU 0.9072
41 NIY 0.9070
42 RGK 0.9067
43 IQ5 0.9065
44 AH9 0.9054
45 6ZW 0.9049
46 NKI 0.9047
47 D9Z 0.9046
48 L3L 0.9046
49 HBO 0.9045
50 78P 0.9044
51 0J2 0.9041
52 DT9 0.9034
53 DK1 0.9034
54 F40 0.9032
55 JP2 0.9029
56 Q5M 0.9026
57 2LW 0.9023
58 F5C 0.9023
59 YE6 0.9023
60 EZL 0.9023
61 FNT 0.9023
62 22T 0.9022
63 GO8 0.9021
64 PLP 0.9018
65 Q9T 0.9018
66 ZEC 0.9009
67 ET0 0.9008
68 AC2 0.9008
69 7EH 0.9006
70 WA2 0.9005
71 PMP 0.9004
72 NTF 0.9003
73 5GV 0.9003
74 CHQ 0.9001
75 HBI 0.9000
76 AVX 0.8995
77 M3F 0.8995
78 PXP 0.8993
79 YE7 0.8993
80 6TJ 0.8991
81 NEU 0.8989
82 B21 0.8987
83 9JT 0.8985
84 X0T 0.8984
85 RDT 0.8981
86 GA2 0.8981
87 FER 0.8980
88 GNJ 0.8978
89 CX4 0.8978
90 B23 0.8973
91 EYY 0.8971
92 AH3 0.8970
93 WLH 0.8968
94 ASE 0.8967
95 ZRL 0.8967
96 TXW 0.8965
97 MR6 0.8962
98 DFL 0.8960
99 HA6 0.8959
100 H35 0.8958
101 4CN 0.8955
102 AGI 0.8954
103 52F 0.8953
104 D1G 0.8950
105 UN9 0.8949
106 2P3 0.8948
107 4FF 0.8944
108 5B2 0.8943
109 2GQ 0.8941
110 ZIP 0.8941
111 20D 0.8939
112 OLU 0.8937
113 NEO 0.8937
114 1BW 0.8935
115 7AP 0.8933
116 CUH 0.8933
117 EV2 0.8932
118 FY8 0.8929
119 FCD 0.8928
120 S0D 0.8927
121 Y3L 0.8926
122 4AB 0.8926
123 RYV 0.8923
124 8Y7 0.8923
125 657 0.8921
126 QUB 0.8919
127 1FE 0.8915
128 MD6 0.8913
129 OA4 0.8913
130 3WL 0.8913
131 M6D 0.8912
132 A5P 0.8911
133 4GP 0.8910
134 GOE 0.8909
135 1V1 0.8909
136 EUH 0.8908
137 RVE 0.8908
138 JBZ 0.8908
139 6FB 0.8906
140 FF2 0.8901
141 SKF 0.8901
142 GJK 0.8900
143 0OK 0.8900
144 FSU 0.8900
145 AJG 0.8898
146 AJ4 0.8898
147 AZY 0.8895
148 5E5 0.8893
149 A73 0.8893
150 3D3 0.8892
151 NWD 0.8892
152 2UD 0.8890
153 7L4 0.8889
154 BIO 0.8889
155 MR4 0.8888
156 NAL 0.8887
157 ZEZ 0.8886
158 1DR 0.8886
159 PLP PMP 0.8885
160 2L2 0.8884
161 YEX 0.8884
162 HFT 0.8882
163 F1X 0.8881
164 XCG 0.8881
165 FHV 0.8880
166 RSV 0.8880
167 CKA 0.8879
168 AJ1 0.8879
169 3D8 0.8879
170 KWB 0.8879
171 AH6 0.8877
172 CX6 0.8877
173 IL5 0.8877
174 PMM 0.8876
175 F02 0.8875
176 0LA 0.8874
177 ONZ 0.8873
178 A4V 0.8873
179 NPS 0.8873
180 I2E 0.8872
181 H2B 0.8872
182 2J1 0.8869
183 V1T 0.8869
184 GO2 0.8868
185 7A9 0.8867
186 LR8 0.8865
187 4BX 0.8865
188 BDI 0.8864
189 STV 0.8863
190 SU9 0.8862
191 KMP 0.8861
192 5GT 0.8860
193 8V8 0.8858
194 39Z 0.8858
195 5WK 0.8857
196 BGP 0.8856
197 8M5 0.8856
198 DDC 0.8853
199 0FR 0.8853
200 CDY 0.8853
201 EYJ 0.8852
202 92O 0.8849
203 LFN 0.8849
204 SZ5 0.8848
205 4NS 0.8848
206 CG 0.8847
207 2JX 0.8846
208 ARP 0.8845
209 6HP 0.8844
210 363 0.8844
211 B2E 0.8843
212 MUR 0.8841
213 ZEA 0.8841
214 DHC 0.8840
215 4MB 0.8839
216 KYN 0.8839
217 A63 0.8838
218 TRP 0.8838
219 FBC 0.8837
220 JTA 0.8837
221 4ZF 0.8837
222 J38 0.8835
223 CTE 0.8834
224 LL1 0.8834
225 NAG 0.8832
226 ZYQ 0.8832
227 62D 0.8832
228 25F 0.8830
229 UAY 0.8829
230 M78 0.8829
231 34L 0.8829
232 GNV 0.8828
233 0UL 0.8828
234 BX4 0.8825
235 S7D 0.8823
236 MBP 0.8821
237 ANC 0.8819
238 FCW 0.8818
239 QME 0.8817
240 4L2 0.8815
241 08C 0.8813
242 KF5 0.8812
243 5SJ 0.8812
244 P4L 0.8812
245 NAR 0.8812
246 FZ0 0.8810
247 JCZ 0.8809
248 B61 0.8808
249 IOP 0.8808
250 2FX 0.8807
251 3R4 0.8807
252 6QF 0.8807
253 GNG 0.8807
254 1AJ 0.8804
255 ZSP 0.8803
256 PIQ 0.8803
257 3F4 0.8803
258 IDZ 0.8803
259 X0U 0.8803
260 S62 0.8803
261 4GU 0.8802
262 A6W 0.8800
263 LR2 0.8800
264 3AK 0.8800
265 HH6 0.8799
266 JF8 0.8798
267 B41 0.8797
268 51Y 0.8796
269 72E 0.8793
270 4AU 0.8793
271 M01 0.8792
272 DRG 0.8792
273 ALR 0.8789
274 E7S 0.8787
275 Q11 0.8787
276 APS 0.8787
277 NU3 0.8783
278 TJM 0.8782
279 9OF 0.8781
280 TMG 0.8781
281 S7P 0.8780
282 LP8 0.8780
283 MR5 0.8779
284 A5H 0.8779
285 EMU 0.8778
286 5V7 0.8778
287 5XL 0.8777
288 5NN 0.8776
289 9CE 0.8776
290 SG2 0.8776
291 96Z 0.8776
292 55D 0.8775
293 5WM 0.8773
294 FT6 0.8772
295 6DQ 0.8771
296 344 0.8771
297 CC6 0.8769
298 CNI 0.8769
299 GNY 0.8767
300 4F8 0.8765
301 BBY 0.8764
302 NPX 0.8762
303 4Z9 0.8762
304 9F8 0.8761
305 CL9 0.8761
306 C9E 0.8758
307 D87 0.8758
308 27K 0.8757
309 1V3 0.8757
310 P1J 0.8756
311 CBE 0.8754
312 DXK 0.8754
313 26C 0.8754
314 5TY 0.8751
315 BQ2 0.8749
316 0DF 0.8748
317 833 0.8745
318 C4E 0.8745
319 P83 0.8744
320 1Q4 0.8743
321 108 0.8743
322 BHS 0.8743
323 N7I 0.8742
324 CMG 0.8741
325 2D2 0.8740
326 L15 0.8740
327 5AD 0.8740
328 FQX 0.8739
329 3Y7 0.8739
330 GNM 0.8737
331 NPL 0.8736
332 V2Z 0.8735
333 JRO 0.8734
334 HMZ 0.8734
335 9BF 0.8732
336 3VS 0.8732
337 5VU 0.8731
338 B4L 0.8731
339 WS7 0.8731
340 8NB 0.8730
341 27M 0.8730
342 TU0 0.8730
343 WUB 0.8729
344 CIY 0.8728
345 CWE 0.8728
346 IOS 0.8728
347 MUK 0.8728
348 6Q3 0.8727
349 IS2 0.8727
350 PNP 0.8726
351 4NP 0.8725
352 5P3 0.8724
353 YO5 0.8724
354 DNQ 0.8723
355 3N0 0.8720
356 6P3 0.8716
357 9KZ 0.8715
358 H75 0.8715
359 O9Z 0.8715
360 O9T 0.8715
361 JAH 0.8715
362 SJK 0.8711
363 3N1 0.8711
364 DAH 0.8710
365 IBP 0.8710
366 78Y 0.8709
367 OUG 0.8708
368 GZV 0.8707
369 UN4 0.8707
370 3VQ 0.8707
371 S8G 0.8706
372 EUE 0.8706
373 VGS 0.8706
374 CC5 0.8706
375 BIK 0.8702
376 A8D 0.8701
377 1FL 0.8701
378 GVI 0.8699
379 FC2 0.8699
380 YIP 0.8698
381 3XH 0.8698
382 NYJ 0.8697
383 II4 0.8694
384 HNT 0.8692
385 VC3 0.8691
386 C09 0.8690
387 F2W 0.8688
388 18E 0.8686
389 G14 0.8683
390 O82 0.8683
391 NIF 0.8682
392 O9Q 0.8681
393 WG8 0.8681
394 3GX 0.8680
395 CDJ 0.8678
396 5RP 0.8675
397 DTR 0.8675
398 L07 0.8674
399 BC3 0.8672
400 NDG 0.8672
401 PQM 0.8669
402 3ZB 0.8668
403 8HH 0.8667
404 1V4 0.8667
405 R9Y 0.8665
406 EQA 0.8664
407 4BL 0.8664
408 14W 0.8663
409 428 0.8662
410 Y0V 0.8662
411 J1K 0.8662
412 YTX 0.8660
413 PUE 0.8660
414 H2W 0.8659
415 M6P 0.8658
416 AQN 0.8658
417 ZZA 0.8656
418 6N4 0.8654
419 97K 0.8654
420 PE2 0.8653
421 KMY 0.8653
422 OUA 0.8653
423 GJW 0.8651
424 QMS 0.8651
425 LTN 0.8650
426 WV7 0.8650
427 KLS 0.8649
428 4BY 0.8648
429 U13 0.8645
430 BL0 0.8642
431 GDL 0.8638
432 549 0.8638
433 B0K 0.8637
434 ZME 0.8637
435 ODK 0.8635
436 YZ9 0.8635
437 3WN 0.8635
438 3WO 0.8635
439 M3W 0.8633
440 JVD 0.8632
441 8OB 0.8631
442 L2K 0.8630
443 LU2 0.8630
444 MXD 0.8629
445 2QU 0.8628
446 68A 0.8628
447 GHQ 0.8628
448 3L1 0.8627
449 7FU 0.8626
450 AP6 0.8623
451 2QV 0.8622
452 1UZ 0.8622
453 NDD 0.8620
454 J6W 0.8619
455 LIG 0.8618
456 K75 0.8615
457 28A 0.8615
458 15I 0.8614
459 EVO 0.8614
460 X0W 0.8613
461 1EB 0.8613
462 P9E 0.8612
463 AXX 0.8611
464 4I8 0.8609
465 OSY 0.8607
466 8HG 0.8607
467 GT1 0.8606
468 XG1 0.8605
469 3SU 0.8605
470 QUE 0.8605
471 0OP 0.8604
472 C0W 0.8603
473 E6Q 0.8602
474 BPU 0.8600
475 SSY 0.8600
476 IQZ 0.8600
477 NK5 0.8599
478 36M 0.8598
479 THA 0.8598
480 JOH 0.8597
481 8NX 0.8595
482 8BD 0.8591
483 4XF 0.8588
484 8UY 0.8588
485 5CX 0.8587
486 TR4 0.8585
487 K68 0.8581
488 NE2 0.8581
489 6J5 0.8580
490 F6P 0.8574
491 28B 0.8572
492 M02 0.8570
493 OQC 0.8570
494 KP2 0.8569
495 3D1 0.8567
496 6H2 0.8567
497 T1N 0.8566
498 VT3 0.8566
499 AN3 0.8563
500 AJ6 0.8560
501 4CM 0.8558
502 S0E 0.8555
503 91F 0.8553
504 6BK 0.8552
505 TID 0.8552
506 1HP 0.8549
507 EVF 0.8548
508 7VF 0.8546
509 5TT 0.8544
510 8XL 0.8544
511 FZM 0.8544
512 1V8 0.8543
513 LJ3 0.8534
514 7MW 0.8530
515 JOB 0.8529
516 9TF 0.8526
517 A7H 0.8520
518 1PS 0.8514
519 0F3 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KOT; Ligand: CE3; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4kot.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 6TH0 ACO 5.55556
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