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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:206;
A:209;
A:208;
A:207;
A:210;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:202;
A:203;
A:204;
A:201;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
CE3 A:205;
Valid;
none;
Kd = 3.5 uM
455.465 C16 H17 N5 O7 S2 CC(=O...
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 269 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 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 237 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 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 187 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 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
Ligand no: 1; Ligand: CE3; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 CE3 1 1
2 9F2 0.612613 0.890244
3 KOV 0.59596 0.873418
4 C04 0.568627 0.876543
5 CLS 0.54 0.75641
6 CSC 0.480769 0.674699
7 4KR 0.455556 0.746667
8 CUG 0.429907 0.822785
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: 379
This union binding pocket(no: 1) in the query (biounit: 4kot.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1WWZ ACO None
2 4UA3 COA None
3 1JGS SAL None
4 1QSN COA None
5 6A20 ADP None
6 1Q2D COA None
7 1QSR ACO None
8 3LN9 FLC None
9 1Q2C COA None
10 3KP6 SAL None
11 3KPE TM3 None
12 2ALG DAO None
13 2WOR 2AN None
14 3KO0 TFP None
15 6BR8 6OU None
16 5N18 8HZ None
17 3QMN A3P None
18 5ZBR ANP None
19 3KJI ADP None
20 1RDL MMA None
21 3QX9 ATP None
22 2P39 SCR None
23 3E70 GDP None
24 2J0V GDP None
25 2D2F ADP 1.23457
26 1KUV CA5 1.23457
27 3NHB ADP 1.23457
28 4KFU ACP 1.23457
29 1LVG ADP 1.23457
30 3TK1 GDP 1.23457
31 5GVR LMR 1.23457
32 1N8V BDD 1.78571
33 1N71 COA 1.85185
34 1S7N COA 1.85185
35 5YGE ACO 1.85185
36 3COB ADP 1.85185
37 5YGE GLU 1.85185
38 2XT3 ADP 1.85185
39 5XJ7 87O 1.85185
40 4QM7 GTP 1.85185
41 1Z0A GDP 1.85185
42 3PQC GDP 1.85185
43 3AB4 THR 1.85185
44 4FCW ADP 1.85185
45 5T8U LPA 1.85185
46 2A5J GDP 1.85185
47 4NZF ARB 1.85185
48 6GNF GLC 1.85185
49 5NM7 GLY 1.8797
50 6BJO DUY 2.4
51 4B5P ACO 2.46914
52 5GK9 ACO 2.46914
53 2VZZ SCA 2.46914
54 3H4S ADP 2.46914
55 3EYK EYK 2.46914
56 4FRZ ADP 2.46914
57 4G86 BNT 2.46914
58 5OSW DIU 2.46914
59 1OBD AMP 2.46914
60 3B6C SDN 2.46914
61 1G16 GDP 2.46914
62 5CK5 GDP 2.46914
63 6AZQ C5J 2.46914
64 4JCA CIT 2.46914
65 1KRH FAD 2.46914
66 5X8I SQZ 2.46914
67 1Z0F GDP 2.46914
68 5OSW AE4 2.46914
69 1F6B GDP 2.46914
70 4K30 NLG 2.5
71 5WHU SIA GAL GLC 2.68456
72 4U00 ADP 3.08642
73 1G6H ADP 3.08642
74 2PZE ATP 3.08642
75 6GSG RCO 3.08642
76 4PPF FLC 3.08642
77 1BG2 ADP 3.08642
78 4R2I ANP 3.08642
79 1BOB ACO 3.08642
80 4MAF ADX 3.08642
81 1R0X ATP 3.08642
82 4WGF HX2 3.08642
83 5XOY LYS 3.08642
84 5MB4 NAG 3.08642
85 5MB4 NDG 3.08642
86 2ZR9 DTP 3.08642
87 5Y6N ADP 3.08642
88 4QRH 0O2 3.08642
89 1SKQ GDP 3.08642
90 1MKY GDP 3.08642
91 5M04 GDP 3.08642
92 2PVF ACP 3.08642
93 2X77 GDP 3.08642
94 43CA NPO 3.4188
95 5JPH COA 3.47222
96 4PSW COA 3.7037
97 5YV5 ADP 3.7037
98 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 3.7037
99 1GOJ ADP 3.7037
100 1YQT ADP 3.7037
101 2NCD ADP 3.7037
102 1JI0 ATP 3.7037
103 3B5J 12D 3.7037
104 4URN NOV 3.7037
105 1XX6 ADP 3.7037
106 1TV5 N8E 3.7037
107 4U9W COA 3.7037
108 4C2X NHW 3.7037
109 2ZFI ADP 3.7037
110 2B1N LYS ALA SER VAL GLY 3.7037
111 3EZ2 ADP 3.7037
112 1U1W 3HA 3.7037
113 4J0Q GDP 3.7037
114 4TQK NAG 3.7037
115 3MHP FAD 3.7037
116 4AG9 COA 4.32099
117 1YRE COA 4.32099
118 3A4M ADP 4.32099
119 1I4D GDP 4.32099
120 2VVG ADP 4.32099
121 2Y7P SAL 4.32099
122 3KC1 2T6 4.32099
123 4AG9 16G 4.32099
124 2RCN GDP 4.32099
125 6HLY G9Z 4.32099
126 5O74 GDP 4.32099
127 3Q72 GNP 4.32099
128 3FVQ ATP 4.32099
129 6FS0 E4W 4.32099
130 3CV2 OXL 4.32099
131 1DS6 GDP 4.32099
132 3GJ3 GDP 4.32099
133 5CX6 CDP 4.32099
134 3SJK LYS PRO VAL LEU ARG THR ALA 4.32099
135 2GMH UQ5 4.32099
136 4UZI IMD 4.32099
137 3KTA AP5 4.32099
138 3CH5 GDP 4.32099
139 3GJ4 GDP 4.32099
140 1S9D GDP 4.32099
141 1R6B ADP 4.32099
142 2XHK AKG 4.32099
143 2HCJ GDP 4.32099
144 1PFK ADP 4.32099
145 3U6B GDP 4.32099
146 5BXQ GDP 4.32099
147 4P3Y GDP 4.32099
148 3GJ5 GDP 4.32099
149 5XXS COA 4.54545
150 2VBQ BSJ 4.93827
151 4QC6 30N 4.93827
152 3R96 AMP 4.93827
153 3R96 ACO 4.93827
154 2KIN ADP 4.93827
155 1B0U ATP 4.93827
156 5MU6 KFK 4.93827
157 5MU6 MYA 4.93827
158 5U32 GDP 4.93827
159 2CJW GDP 4.93827
160 2HT6 GDP 4.93827
161 2D3Y DU 4.93827
162 2OG2 MLI 4.93827
163 4CVN ADP 4.93827
164 5ZXD ATP 4.93827
165 3B9Q MLI 4.93827
166 5N6N SUC 4.93827
167 1RE0 GDP 4.93827
168 1Y63 ADP 4.93827
169 3Q85 GNP 4.93827
170 1M7G AV2 4.93827
171 5KUT GDP 4.93827
172 1IID NHM 4.93827
173 4DKX GDP 4.93827
174 1PVS 7HP 4.93827
175 2D5X L35 4.96454
176 5N1X 8HH 5.08475
177 1ZHS NAG NAG BMA MAN MAN 5.30973
178 4H6U ACO 5.55556
179 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.55556
180 1T5C ADP 5.55556
181 2YNE NHW 5.55556
182 2YNE YNE 5.55556
183 4UWJ 7L5 5.55556
184 4UWJ MYA 5.55556
185 3RC3 ANP 5.55556
186 2YNC YNC 5.55556
187 2DPY ADP 5.55556
188 1V8K ANP 5.55556
189 3WXO NIZ 5.55556
190 5CQG 55C 5.55556
191 5U97 PIT 5.55556
192 3EWA ANP 5.55556
193 1YRB GDP 5.55556
194 4LC1 GDP 5.55556
195 4IEE AGS 5.55556
196 2XAU ADP 5.55556
197 5M90 JIF 5.55556
198 1V47 ADX 5.55556
199 5EY0 GTP 5.55556
200 4E03 ADP 5.55556
201 5O2Z FLC 5.88235
202 1LSZ NDG NAG NAG NAG 6.12245
203 2AWN ADP 6.17284
204 4YMU ATP 6.17284
205 1G8S MET 6.17284
206 5TVJ 7LF 6.17284
207 1NE7 16G 6.17284
208 5TVJ COA 6.17284
209 4RF7 ARG 6.17284
210 3JQA DX4 6.17284
211 1VJE MSE 6.17284
212 5L3W GDP 6.17284
213 4WOH 4NP 6.17284
214 3AFH GSU 6.17284
215 4QYS PLR 6.17284
216 4F4S EFO 6.57895
217 2ZPA ACO 6.79012
218 3TDC 0EU 6.79012
219 2CBZ ATP 6.79012
220 2WHX ADP 6.79012
221 1PNF NDG NAG 6.79012
222 1O5O U5P 6.79012
223 1SVI GDP 6.79012
224 6F5W KG1 6.79012
225 1SJD NPG 6.79012
226 2I4O ATP 6.79012
227 4NZ6 DGL 6.79012
228 5AWM ANP 6.79012
229 5MRH Q9Z 6.79012
230 4LAE NAP 6.79012
231 4LAE 1VM 6.79012
232 5TB5 GDP 6.79012
233 1RJW ETF 6.79012
234 2O1V ADP 6.79012
235 4ONT SIA GAL BGC 6.97674
236 3NIM ARG ARG ALA ALA 7.31707
237 3TO7 COA 7.40741
238 4WZ6 ATP 7.40741
239 4AG5 ADP 7.40741
240 4YDS ATP 7.40741
241 1U0J ADP 7.40741
242 2IYL GDP 7.40741
243 4A91 GLU 7.40741
244 3A3B FMN 7.40741
245 3A3B RBF 7.40741
246 5GQX GLC GLC GLC GLC 7.40741
247 1I82 BGC BGC 7.40741
248 1G6O ADP 7.40741
249 2XNJ FAD 7.40741
250 3UEC ALA ARG TPO LYS 7.53425
251 3GJ8 GDP 7.6087
252 1MT1 AG2 7.9646
253 1N13 AG2 7.9646
254 1CM0 COA 8.02469
255 2HHP FLC 8.02469
256 5XQL C2E 8.02469
257 4NSQ COA 8.02469
258 5LX9 OLB 8.02469
259 3N75 G4P 8.02469
260 2V2G BEZ 8.02469
261 4BQS ADP 8.02469
262 1VG1 GDP 8.02469
263 3ZUY TCH 8.02469
264 5H67 ATP 8.02469
265 2QQC AG2 8.03571
266 3CM2 X23 8.46154
267 2QN6 GDP 8.60215
268 2W58 ADP 8.64198
269 5KTC FUH 8.64198
270 5KTC COA 8.64198
271 1F9V ADP 8.64198
272 1V0C ACO 8.64198
273 1V0C KNC 8.64198
274 3W5J GDP 8.64198
275 2GN2 C5P 8.64198
276 3IIJ ADP 8.64198
277 2CDN ADP 8.64198
278 3WSG CIT 8.64198
279 4DCT GDP 8.64198
280 4B47 GDP 8.64198
281 2XOC ADP 8.64198
282 5YT0 GDP 8.64198
283 5FG3 GDP 8.64198
284 1NXJ GLV 8.64198
285 2H5Z CTO 9.01639
286 5H86 BCO 9.25926
287 2BHW NEX 9.25926
288 3MD0 GDP 9.25926
289 1XP8 AGS 9.25926
290 4TV1 36M 9.25926
291 2GDJ ANP 9.25926
292 3UIE ANP 9.25926
293 5XDR ADP 9.25926
294 3WY9 GDP 9.25926
295 3LRE ADP 9.87654
296 1IYK MYA 9.87654
297 5E5U MLI 9.87654
298 2NUN ADP 9.87654
299 3QDK QDK 9.87654
300 5H41 IFM 9.87654
301 1JJ7 ADP 10.4938
302 2WSA 646 10.4938
303 2WSA MYA 10.4938
304 3TE4 ACO 11.1111
305 2J5V PCA 11.1111
306 1XMV ADP 11.1111
307 5TCI MLI 11.1111
308 3BIY 01K 11.7284
309 5LKT BCO 11.7284
310 1XPJ TLA 11.9048
311 4V03 ADP 12.3457
312 1VG9 GDP 12.3457
313 3BOS CDP 12.3457
314 3S6X SIA GAL BGC 12.3457
315 1VG0 GDP 12.3457
316 5TSH ADP 12.963
317 5TSH ANP 12.963
318 4UDK BMA 12.963
319 4RI1 ACO 13.5802
320 1RRC ADP 13.5802
321 2ZFN ACO 13.5802
322 3CZ7 ACO 13.5802
323 5JH2 A2P 13.5802
324 3LXR GDP 13.5802
325 5Z84 CHD 14.1176
326 6EDV COA 14.1975
327 1GXU 2HP 14.2857
328 2IL4 COA 14.5631
329 2OFW ADX 14.8148
330 2WJG GDP 14.8148
331 3EC1 GDP 14.8148
332 4M52 M52 14.8148
333 1XKV ATP 14.8148
334 2B4B COA 15.4321
335 2B4D COA 15.4321
336 2JEV NHQ 15.4321
337 6CB2 OLC 15.4321
338 3HQP FDP 15.4321
339 1Q19 SSC 15.4321
340 4YDU ADP 15.4321
341 3QF7 ANP 16
342 5K04 COA 16.0494
343 2GKS ADP 16.0494
344 1JG3 VAL TYR PRO IAS HIS ALA 16.0494
345 2OBM ADP 16.0494
346 5LB3 ADP 16.0494
347 1GAW FAD 16.0494
348 4CRZ ACO 16.0584
349 5LS7 ACO 16.6667
350 3W6G FLC 16.6667
351 5L2R MLA 16.6667
352 5OFI 9TQ 17.2131
353 4D0N GDP 17.284
354 5U83 ZN8 19.1358
355 3ZIA ADP 19.6721
356 3SXN COA 20.3704
357 2CNT COA 20.625
358 1OXV ANP 20.9877
359 1I1D COA 22.9814
360 1I1D 16G 22.9814
361 5HGZ ACO 23.4568
362 5HH0 COA 23.4568
363 1M4I KAN 23.4568
364 1M4I COA 23.4568
365 1M4I PAP 23.4568
366 5HGZ MLA 23.4568
367 2Q4V ACO 24.0741
368 2WPX ACO 24.0741
369 2WPW ACO 24.0741
370 2V7Q ADP 24.0741
371 3D2M COA 24.6914
372 6BA2 7KM 27.1605
373 1PVC ILE SER GLU VAL 27.9412
374 1GHE ACO 28.3951
375 4R3L COA 28.3951
376 4KVX ACO 35.2564
377 1QSM ACO 37.5
378 4OGQ 7PH 37.8378
379 2Y65 ADP 45
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