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Receptor
PDB id Resolution Class Description Source Keywords
4XPL 1.95 Å EC: 2.-.-.- THE CRYSTAL STRUCTURE OF CAMPYLOBACTER JEJUNI N-ACETYLTRANSF IN COMPLEX WITH ACETYL COENZYME A CAMPYLOBACTER JEJUNI SUBSP. JEJUNI PT1ORGANISM_TAXID: 1201032 CAMPYLOBACTER JEJUNI PSEH BACTERIAL GLYCOSYLATION N- ACETYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL ANALYSIS OF PSEH, THE CAMPYLOBACTER JEJU N-ACETYLTRANSFERASE INVOLVED IN BACTERIAL O-LINKED GLYCOSYLATION. BIOCHEM.BIOPHYS.RES.COMMUN. V. 458 843 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:701;
Valid;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4XPL 1.95 Å EC: 2.-.-.- THE CRYSTAL STRUCTURE OF CAMPYLOBACTER JEJUNI N-ACETYLTRANSF IN COMPLEX WITH ACETYL COENZYME A CAMPYLOBACTER JEJUNI SUBSP. JEJUNI PT1ORGANISM_TAXID: 1201032 CAMPYLOBACTER JEJUNI PSEH BACTERIAL GLYCOSYLATION N- ACETYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL ANALYSIS OF PSEH, THE CAMPYLOBACTER JEJU N-ACETYLTRANSFERASE INVOLVED IN BACTERIAL O-LINKED GLYCOSYLATION. BIOCHEM.BIOPHYS.RES.COMMUN. V. 458 843 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 4XPL - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 4XPL - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 4XPL - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XPL; Ligand: ACO; Similar sites found with APoc: 241
This union binding pocket(no: 1) in the query (biounit: 4xpl.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2Q4V ACO None
2 3O01 DXC None
3 1N71 COA None
4 1GHE ACO None
5 1I1D 16G None
6 4V3I ASP LEU THR ARG PRO None
7 5M37 9SZ None
8 1M4I PAP None
9 3ZUY TCH None
10 4AG9 COA None
11 4V1F BQ1 None
12 4I67 G G G RPC None
13 1GEG GLC None
14 1I1D COA None
15 5AAV GW5 None
16 2IL4 COA None
17 1XPJ TLA None
18 2QE4 JJ3 None
19 3SXN COA None
20 5MT9 SRO None
21 4MNS 2AX None
22 1M4I KAN None
23 1M4I COA None
24 2BJ4 OHT None
25 5HYR EST None
26 4LAE NAP None
27 4LAE 1VM None
28 2DT9 THR None
29 4MGD 27N None
30 1Q3P GLU ALA GLN THR ARG LEU None
31 4MGB XDH None
32 1KJ1 MAN None
33 6EDV COA 1.22699
34 6CB2 OLC 1.22699
35 2YFB SIN 1.22699
36 6DIO CIT 1.22699
37 3I6B KDO 1.84049
38 4OIV XX9 1.84049
39 3B6C SDN 1.84049
40 5XK9 GST 1.84049
41 2CBZ ATP 1.84049
42 1G6H ADP 1.84049
43 3OKI OKI 1.84049
44 3GXO MQA 1.89702
45 1JGS SAL 2.17391
46 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 2.45399
47 2BHW NEX 2.45399
48 1U72 NDP 2.45399
49 1U72 MTX 2.45399
50 3W9F I3P 2.45399
51 5TCI MLI 2.45399
52 5H4S RAM 2.45399
53 2P4Y C03 3.06748
54 5B4B LP5 3.06748
55 3G9E RO7 3.06748
56 3WYJ H78 3.06748
57 3IPQ 965 3.06748
58 5ZXD ATP 3.06748
59 1BOB ACO 3.68098
60 4C2X NHW 3.68098
61 1F0X FAD 3.68098
62 5MU6 KFK 3.68098
63 5MU6 MYA 3.68098
64 3F3E LEU 3.68098
65 3ETG GTP 3.68098
66 5EEH P9P 3.68098
67 3TDC 0EU 4.29448
68 1KUV CA5 4.29448
69 5EW9 5VC 4.29448
70 2YNC YNC 4.29448
71 2YNE YNE 4.29448
72 2YNE NHW 4.29448
73 1T0S BML 4.29448
74 1GOJ ADP 4.29448
75 4PX9 ADP 4.29448
76 3D2M COA 4.90798
77 2BCG GER 4.90798
78 4URN NOV 4.90798
79 4DE3 DN8 4.90798
80 5OLK DTP 4.90798
81 5C2H 4XU 4.90798
82 5IM3 DTP 4.90798
83 3TO7 COA 4.90798
84 6CS8 F9Y 5.52147
85 1H9G COA MYR 5.52147
86 4YRY NAD 5.52147
87 1SJD NPG 5.52147
88 6BR8 6OU 5.52147
89 1OPK MYR 5.52147
90 1Q2D COA 5.55556
91 1QSR ACO 5.55556
92 5IF4 6AK 5.66038
93 3KPE TM3 5.88235
94 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.13497
95 5LX9 OLB 6.13497
96 2WSA MYA 6.13497
97 2WSA 646 6.13497
98 4H6U ACO 6.13497
99 5XDT MB3 6.13497
100 5XJ7 87O 6.13497
101 2O1V ADP 6.13497
102 3L9R L9R 6.13497
103 5U83 ZN8 6.13497
104 3HYW DCQ 6.13497
105 3QUZ QUV 6.13497
106 5UR6 8KM 6.13497
107 3PMA SCR 6.13497
108 3L9R L9Q 6.13497
109 1BGQ RDC 6.13497
110 5URY PAM 6.16438
111 5JPH COA 6.25
112 4KVX ACO 6.41026
113 2HHP FLC 6.74847
114 4LIK CIT 6.74847
115 5K04 COA 6.74847
116 4Z7X 3CX 6.74847
117 5OSW DIU 6.74847
118 4ARE FLC 6.74847
119 5OSW AE4 6.74847
120 1FM9 570 6.74847
121 1RDT 570 6.74847
122 3LRE ADP 6.74847
123 1DKF BMS 6.74847
124 3KO0 TFP 6.93069
125 2WOR 2AN 7
126 2B4B COA 7.36196
127 3EYK EYK 7.36196
128 2WPX ACO 7.36196
129 5UGW GSH 7.36196
130 2JEV NHQ 7.36196
131 6F6E PLM 7.36196
132 1ZPD CIT 7.36196
133 2B4D COA 7.36196
134 4ZY1 4U5 7.36196
135 4ZGM 32M 7.37705
136 3X1M COA 7.54717
137 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 7.84314
138 1HBK COA 7.86517
139 1HBK MYR 7.86517
140 5HGZ ACO 7.97546
141 2VBQ BSJ 7.97546
142 5HH0 COA 7.97546
143 2ZPA ACO 7.97546
144 2GWH PCI 7.97546
145 4P6X HCY 7.97546
146 4BIX ADP 7.97546
147 5ZYN FAD 7.97546
148 1ZED PNP 8.58896
149 2JJK R15 8.58896
150 3FC4 EDO 8.58896
151 3N7S 3N7 8.69565
152 1XQP 8HG 9.20245
153 3HRD NIO 9.20245
154 4A7W GTP 9.20245
155 2D2F ADP 9.20245
156 6GD6 EVB 9.25926
157 1DTL BEP 9.31677
158 4CRZ ACO 9.79021
159 4UA3 COA 9.81595
160 2WPW ACO 9.81595
161 4G86 BNT 9.81595
162 5GLN XYP XYP XYP 9.81595
163 4IA6 EIC 9.81595
164 3KDU NKS 9.81595
165 2W58 ADP 9.81595
166 5J6A P46 9.81595
167 3HUJ AGH 9.81595
168 1UW1 ADP 10
169 3ZLR X0B 10.1266
170 4NTO 1PW 10.4294
171 5TVJ COA 10.4294
172 4PSW COA 10.4294
173 6BMS POV 10.4294
174 5TVJ 7LF 10.4294
175 3G5N PB2 10.4294
176 2AX9 BHM 10.4294
177 5LXT GDP 11.0429
178 5LXT 7AK 11.0429
179 3AB4 THR 11.0429
180 5N26 CPT 11.0429
181 2NUN ADP 11.0429
182 1JUV NDP 11.0429
183 5YGE GLU 11.6564
184 5YGE ACO 11.6564
185 4B5P ACO 11.6564
186 4ORM ORO 11.6564
187 4ORM 2V6 11.6564
188 4ORM FMN 11.6564
189 5IXK 6EW 11.6564
190 5NTP 98E 11.6564
191 3HQP FDP 11.6564
192 1TV5 N8E 11.6564
193 5OCQ CIT 11.9298
194 3ZIA ADP 12.2699
195 5GK9 ACO 12.8834
196 5W6Y TRP 12.8834
197 4Z3X MTE 12.8834
198 4Z3X 4KX 12.8834
199 1JJ7 ADP 12.8834
200 1NF8 BOG 13.4969
201 5O22 C3R 13.4969
202 4OGQ 7PH 13.5135
203 5LS7 ACO 13.7255
204 4R3L COA 14.1104
205 1YQT ADP 14.1104
206 1HK8 DGT 14.1104
207 5YV5 ADP 14.7239
208 2Q4G CIT 14.7239
209 5WHT SIA GAL GLC 15.2174
210 6BA2 7KM 15.3374
211 5EY0 GTP 15.3374
212 2AWN ADP 15.9509
213 4QC6 30N 16.5644
214 4RHS SIA SIA GAL 17.2131
215 2VWA PTY 17.8218
216 1WWZ ACO 18.239
217 5H86 BCO 18.4049
218 4NSQ COA 18.4049
219 1CM0 COA 18.4049
220 4U9W COA 19.6319
221 5WL1 CUY 20.2454
222 5WL1 D3D 20.2454
223 2CNT COA 21.25
224 1NU4 MLA 21.6495
225 3R96 AMP 23.9264
226 3R96 ACO 23.9264
227 5XXS COA 24.2424
228 1YRE COA 26.3804
229 1QSM ACO 26.9737
230 1S7N COA 26.9939
231 3TE4 ACO 31.9018
232 2VZZ SCA 34.3558
233 2Y69 CHD 35.1351
234 5Z84 CHD 35.6164
235 5W97 CHD 35.6164
236 5ZCO CHD 35.6164
237 5KTC FUH 38.6503
238 5KTC COA 38.6503
239 1V0C KNC 39.8773
240 1V0C ACO 39.8773
241 4RI1 ACO 49.6933
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