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 236 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 211 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 166 families.
1 4XPL - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 COS 0.898305 0.944444
4 CAO 0.898305 0.934066
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 1VU 0.885246 0.977528
9 CO6 0.885246 0.988636
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 IVC 0.870968 0.977273
13 1HE 0.870968 0.966667
14 MLC 0.870968 0.966292
15 BCO 0.870968 0.966292
16 3HC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 COO 0.864 0.966292
19 MCA 0.864 0.977528
20 COK 0.861789 0.944444
21 0T1 0.857143 0.94382
22 SCA 0.857143 0.966292
23 COA 0.857143 0.965909
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 IRC 0.850394 0.977273
29 BYC 0.850394 0.966292
30 COW 0.850394 0.955556
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 1CZ 0.824427 0.955556
44 CO8 0.824427 0.988764
45 2NE 0.824427 0.945055
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 2KQ 0.821705 0.988764
49 COF 0.821705 0.923913
50 3CP 0.821705 0.944444
51 UCC 0.818182 0.988764
52 ST9 0.818182 0.988764
53 DCC 0.818182 0.988764
54 MFK 0.818182 0.988764
55 5F9 0.818182 0.988764
56 MYA 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 WCA 0.80597 0.945055
60 CS8 0.80597 0.977778
61 SCD 0.804688 0.94382
62 CA6 0.80315 0.896907
63 MCD 0.80315 0.966292
64 4KX 0.8 0.934783
65 HDC 0.8 0.988764
66 CIC 0.796992 0.944444
67 NMX 0.796875 0.875
68 MRS 0.794118 0.988764
69 MRR 0.794118 0.988764
70 4CO 0.791045 0.934066
71 0FQ 0.791045 0.944444
72 CAJ 0.790698 0.944444
73 YNC 0.788321 0.955556
74 DAK 0.788321 0.934783
75 01A 0.785185 0.904255
76 0ET 0.785185 0.966667
77 8Z2 0.782609 0.977778
78 HFQ 0.781022 0.923913
79 1CV 0.779412 0.966292
80 YE1 0.778626 0.933333
81 NHM 0.773723 0.966667
82 NHW 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 CA8 0.766917 0.877551
85 1HA 0.760563 0.945055
86 NHQ 0.746479 0.955056
87 S0N 0.744526 0.923077
88 CCQ 0.744526 0.945652
89 01K 0.743056 0.966292
90 COT 0.737931 0.944444
91 CA3 0.727891 0.944444
92 UCA 0.721854 0.988764
93 CO7 0.713235 0.966292
94 CA5 0.703947 0.904255
95 93P 0.699346 0.934066
96 COD 0.692913 0.954545
97 93M 0.666667 0.934066
98 4BN 0.656627 0.946237
99 5TW 0.656627 0.946237
100 OXT 0.634731 0.946237
101 HMG 0.62585 0.933333
102 PLM COA 0.61745 0.955556
103 COA MYR 0.61745 0.955556
104 COA PLM 0.61745 0.955556
105 JBT 0.609195 0.926316
106 BSJ 0.594118 0.913979
107 PAP 0.577586 0.784091
108 PPS 0.53719 0.729167
109 191 0.532895 0.877551
110 RFC 0.53125 0.966667
111 SFC 0.53125 0.966667
112 A3P 0.525862 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.505435 0.923077
114 0WD 0.503497 0.763441
115 PTJ 0.462687 0.842697
116 3AM 0.461538 0.761364
117 3OD 0.451852 0.797753
118 A22 0.450382 0.786517
119 PUA 0.447368 0.793478
120 A2D 0.446281 0.775281
121 PAJ 0.443609 0.853933
122 ATR 0.440945 0.772727
123 AGS 0.440945 0.8
124 SAP 0.440945 0.8
125 OAD 0.437037 0.797753
126 ADP 0.435484 0.795455
127 A2R 0.431818 0.786517
128 BA3 0.427419 0.775281
129 NA7 0.426471 0.829545
130 ATP 0.425197 0.795455
131 AP5 0.424 0.775281
132 B4P 0.424 0.775281
133 ADQ 0.422222 0.777778
134 5FA 0.421875 0.795455
135 AR6 0.421875 0.775281
136 APR 0.421875 0.775281
137 AQP 0.421875 0.795455
138 2A5 0.421875 0.818182
139 48N 0.42069 0.802198
140 AN2 0.420635 0.786517
141 FYA 0.42029 0.786517
142 M33 0.417323 0.786517
143 SRP 0.413534 0.808989
144 ANP 0.412214 0.777778
145 YLB 0.412162 0.877778
146 FA5 0.411348 0.788889
147 YLP 0.410959 0.877778
148 ME8 0.410072 0.835165
149 APU 0.409396 0.76087
150 5AL 0.409091 0.786517
151 7D3 0.408 0.766667
152 NJP 0.407895 0.78022
153 AD9 0.407692 0.777778
154 25L 0.407143 0.786517
155 7D4 0.40625 0.766667
156 CA0 0.40625 0.777778
157 ATF 0.406015 0.769231
158 A A A 0.405797 0.786517
159 A2P 0.404762 0.761364
160 8QN 0.404412 0.786517
161 LAQ 0.40411 0.815217
162 NDP 0.403974 0.763441
163 ACP 0.403101 0.797753
164 ACQ 0.401515 0.797753
165 YAP 0.401408 0.78022
166 ATP A A A 0.401408 0.744444
167 1ZZ 0.4 0.855556
168 PAX 0.4 0.768421
169 TXA 0.4 0.788889
170 NB8 0.4 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4XPL; Ligand: ACO; Similar sites found: 108
This union binding pocket(no: 1) in the query (biounit: 4xpl.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2Q4V ACO 0.000004396 0.55881 None
2 1GHE ACO 0.00003666 0.51298 None
3 1I1D 16G 0.0003202 0.48256 None
4 1N71 COA 0.0001368 0.48095 None
5 1I1D COA 0.0002205 0.47802 None
6 5AAV GW5 0.003548 0.45527 None
7 1M4I KAN 0.002213 0.44992 None
8 1M4I PAP 0.002213 0.44992 None
9 1M4I COA 0.002213 0.44992 None
10 2QE4 JJ3 0.006928 0.4386 None
11 1GEG GLC 0.0171 0.43612 None
12 2IL4 COA 0.000954 0.434 None
13 4AG9 COA 0.0004334 0.43066 None
14 3SXN COA 0.002625 0.42619 None
15 4MNS 2AX 0.01303 0.42276 None
16 4LAE NAP 0.02762 0.40904 None
17 4LAE 1VM 0.02762 0.40904 None
18 4OIV XX9 0.01219 0.41694 1.84049
19 2CBZ ATP 0.01714 0.41199 1.84049
20 1U72 NDP 0.0145 0.42361 2.45399
21 1U72 MTX 0.0145 0.42361 2.45399
22 3WYJ H78 0.006602 0.44763 3.06748
23 5LIA 6XN 0.0231 0.42145 3.06748
24 5B4B LP5 0.007079 0.41768 3.06748
25 3G9E RO7 0.01103 0.41366 3.06748
26 1BOB ACO 0.0001201 0.48986 3.68098
27 4C2X NHW 0.007082 0.4292 3.68098
28 1F0X FAD 0.007545 0.42687 3.68098
29 3F3E LEU 0.02099 0.40469 3.68098
30 3ETG GTP 0.03162 0.4023 3.68098
31 1KUV CA5 0.0002836 0.485 4.29448
32 2YNC YNC 0.006844 0.42567 4.29448
33 2YNE NHW 0.02845 0.42419 4.29448
34 2YNE YNE 0.02845 0.42419 4.29448
35 5EW9 5VC 0.03923 0.42248 4.29448
36 3TO7 COA 0.001497 0.44242 4.90798
37 4URN NOV 0.00803 0.42382 4.90798
38 5C2H 4XU 0.01482 0.40651 4.90798
39 3WV1 WHH 0.0296 0.40289 4.90798
40 2Z7I 742 0.008997 0.44278 5.52147
41 4YRY NAD 0.02538 0.40857 5.52147
42 1OPK MYR 0.00759 0.4001 5.52147
43 1QSR ACO 0.001037 0.44961 5.55556
44 1Q2D COA 0.00299 0.41778 5.55556
45 5IF4 6AK 0.009945 0.41909 5.66038
46 4YV5 SVR 0.02818 0.43505 5.7377
47 2WSA MYA 0.01584 0.43688 6.13497
48 2WSA 646 0.01584 0.43688 6.13497
49 4H6U ACO 0.002442 0.42759 6.13497
50 5XDT MB3 0.005966 0.42616 6.13497
51 3L9R L9R 0.009104 0.41758 6.13497
52 4WZ8 3W7 0.01635 0.41367 6.13497
53 3QUZ QUV 0.02611 0.41025 6.13497
54 3L9R L9Q 0.018 0.40368 6.13497
55 5JPH COA 0.00006157 0.49624 6.25
56 4KVX ACO 0.00000006589 0.64146 6.41026
57 5K04 COA 0.0001532 0.48309 6.74847
58 1FM9 570 0.009499 0.41308 6.74847
59 1RDT 570 0.008006 0.40952 6.74847
60 3LRE ADP 0.02883 0.40488 6.74847
61 1DKF BMS 0.01054 0.40099 6.74847
62 2B4D COA 0.00001549 0.52268 7.36196
63 2B4B COA 0.00001759 0.52026 7.36196
64 2WPX ACO 0.0001493 0.47453 7.36196
65 2JEV NHQ 0.00484 0.45371 7.36196
66 4RW3 TDA 0.004118 0.43226 7.36196
67 5HGZ ACO 0.0000006388 0.59437 7.97546
68 2ZPA ACO 0.0001853 0.4794 7.97546
69 4P6X HCY 0.01253 0.40992 7.97546
70 3FC4 EDO 0.04079 0.4027 8.58896
71 4A7W GTP 0.02337 0.40337 9.20245
72 4UA3 COA 0.000002118 0.56081 9.81595
73 2WPW ACO 0.0001161 0.47365 9.81595
74 3KDU NKS 0.006667 0.43693 9.81595
75 3HUJ AGH 0.03583 0.40043 9.81595
76 3ZLR X0B 0.007473 0.42497 10.1266
77 4PSW COA 0.001163 0.43034 10.4294
78 2AX9 BHM 0.02733 0.40108 10.4294
79 5LXT GDP 0.03439 0.42172 11.0429
80 5LXT 7AK 0.03492 0.42047 11.0429
81 1TV5 N8E 0.004651 0.44904 11.6564
82 4B5P ACO 0.001791 0.44213 11.6564
83 4ORM ORO 0.01003 0.43851 11.6564
84 4ORM 2V6 0.01003 0.43851 11.6564
85 4ORM FMN 0.01003 0.43851 11.6564
86 5IXK 6EW 0.003244 0.43598 11.6564
87 5GK9 ACO 0.000973 0.4542 12.8834
88 4Z3X 4KX 0.03044 0.41477 12.8834
89 4Z3X MTE 0.02883 0.41477 12.8834
90 1JJ7 ADP 0.02025 0.40933 12.8834
91 4R3L COA 0.0007096 0.47563 14.1104
92 4QC6 30N 0.0000003939 0.53929 16.5644
93 1WWZ ACO 0.0000001201 0.63447 18.239
94 5H86 BCO 0.0008275 0.459 18.4049
95 4NSQ COA 0.0007073 0.44508 18.4049
96 1CM0 COA 0.003098 0.42527 18.4049
97 4U9W COA 0.0241 0.40372 19.6319
98 2CNT COA 0.0000001347 0.62222 21.25
99 3R96 AMP 0.0002026 0.49887 23.9264
100 3R96 ACO 0.0002026 0.49887 23.9264
101 1YRE COA 0.0000071 0.53217 26.3804
102 1QSM ACO 0.000006488 0.55115 26.9737
103 1S7N COA 0.0003202 0.46464 26.9939
104 3TE4 ACO 0.009592 0.40282 31.9018
105 2VZZ SCA 0.00000129 0.58943 34.3558
106 5KTC FUH 0.000597 0.47675 38.6503
107 5KTC COA 0.000597 0.47675 38.6503
108 4RI1 ACO 0.0000002579 0.60117 49.6933
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