Receptor
PDB id Resolution Class Description Source Keywords
4RI1 2.3 Å EC: 2.3.1.202 CRYSTAL STRUCTURE OF HELICOBACTER PYLORI PSEUDAMINIC ACID BI N -ACETYLTRANSFERASE PSEH COMPLEX WITH ACETYL-COA HELICOBACTER PYLORI GNAT FAMILY N-ACETYL TRANSFERASE ACETYL-COA NONE TRANSFE
Ref.: CRYSTAL STRUCTURE OF HELICOBACTER PYLORI PSEUDAMINI BIOSYNTHESIS N-ACETYLTRANSFERASE PSEH: IMPLICATIONS SUBSTRATE SPECIFICITY AND CATALYSIS. PLOS ONE V. 10 15634 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT C:1302;
B:1302;
A:1302;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
ACO B:1301;
C:1301;
A:1301;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RI1 2.3 Å EC: 2.3.1.202 CRYSTAL STRUCTURE OF HELICOBACTER PYLORI PSEUDAMINIC ACID BI N -ACETYLTRANSFERASE PSEH COMPLEX WITH ACETYL-COA HELICOBACTER PYLORI GNAT FAMILY N-ACETYL TRANSFERASE ACETYL-COA NONE TRANSFE
Ref.: CRYSTAL STRUCTURE OF HELICOBACTER PYLORI PSEUDAMINI BIOSYNTHESIS N-ACETYLTRANSFERASE PSEH: IMPLICATIONS SUBSTRATE SPECIFICITY AND CATALYSIS. PLOS ONE V. 10 15634 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4RI1 - 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 1 families.
1 4RI1 - 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 1 families.
1 4RI1 - 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 : 4RI1; Ligand: ACO; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 4ri1.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AVB ACO 0.00001159 0.48564 None
2 2FT0 ACO 0.000001982 0.56924 1.07527
3 1GHE ACO 0.0000003593 0.58845 1.69492
4 1I1D COA 0.00005193 0.46786 1.86335
5 1I1D 16G 0.000171 0.41583 1.86335
6 4U9W COA 0.0000004002 0.53683 2.15054
7 1YLH PYR 0.01108 0.42393 2.15054
8 4JZ8 CIT 0.01802 0.4117 2.15054
9 4AG9 COA 0.00508 0.42799 2.42424
10 3SXN COA 0.00297 0.40942 2.68817
11 3BIY 01K 0.00541 0.40869 2.68817
12 1JPA ANP 0.04294 0.40081 2.68817
13 1P0H ACO 0.000003664 0.59769 3.22581
14 1P0H COA 0.000003497 0.59769 3.22581
15 2ZPA ACO 0.00008315 0.46602 3.22581
16 3TE4 ACO 0.0002622 0.44551 3.22581
17 5H86 BCO 0.000008624 0.46869 3.57143
18 5FVJ ACO 0.000001051 0.50405 3.61446
19 3F8K COA 0.00009662 0.45769 3.75
20 2ZW5 COA 0.000008406 0.50453 3.76344
21 4B5P ACO 0.00008486 0.44109 3.76344
22 1QHO MAL 0.01796 0.4264 3.76344
23 4MAF ADX 0.007696 0.40722 3.76344
24 4URN NOV 0.0208 0.40638 3.76344
25 1N71 COA 0.00004441 0.49171 3.88889
26 4KVX ACO 0.0000001564 0.60914 4.48718
27 1KUV CA5 0.00001961 0.52726 4.83871
28 1YRE COA 0.000009273 0.50562 4.83871
29 5JPH COA 0.0001145 0.47433 4.86111
30 2Q4V ACO 0.0000004401 0.52752 5.29412
31 4H6U ACO 0.0008049 0.43218 5.37634
32 4ARE FLC 0.02073 0.41214 5.37634
33 1CJW COT 0.0004172 0.4636 5.42169
34 1PUA COA 0.001037 0.43789 5.52147
35 1QSR ACO 0.000008779 0.48998 5.55556
36 1Q2D COA 0.001097 0.44104 5.55556
37 1Q2C COA 0.001781 0.4277 5.55556
38 1QSN COA 0.006384 0.40375 5.55556
39 4NSQ COA 0.0002783 0.46733 5.91398
40 4BWL MN9 0.013 0.41895 6.25
41 4N14 WR7 0.01286 0.40767 6.45161
42 1CM0 COA 0.0006061 0.46202 6.54762
43 2JDC CAO 0.00004447 0.44202 6.84932
44 2WPW ACO 0.00000797 0.54197 7.52688
45 2WPX ACO 0.000008491 0.53421 7.52688
46 4I54 1C1 0.001878 0.43782 7.52688
47 5CHR 4NC 0.01692 0.41439 8.0292
48 1GEG GLC 0.007616 0.43399 8.06452
49 3HQP FDP 0.01464 0.40562 8.60215
50 5U83 ZN8 0.0257 0.40164 8.60215
51 1BOB ACO 0.0001695 0.44951 9.13978
52 3TO7 COA 0.0002915 0.43085 9.13978
53 2YNC YNC 0.005333 0.42382 9.67742
54 1TV5 N8E 0.03856 0.40309 9.67742
55 1QSM ACO 0.000003708 0.49667 9.86842
56 1WWZ ACO 0.00000001979 0.5514 10.0629
57 2VZZ SCA 0.0000454 0.43702 10.2151
58 4K91 SIN 0.04959 0.40369 10.7527
59 2B4B COA 0.00000497 0.53193 11.1111
60 2B4D COA 0.00003118 0.49821 11.1111
61 3R96 ACO 0.00002785 0.52832 11.828
62 3R96 AMP 0.00002785 0.52832 11.828
63 5GK9 ACO 0.0004828 0.41558 12
64 3ZJ0 ACO 0.00000002097 0.58232 12.1359
65 4KOT CE3 0.000005614 0.42711 13.5802
66 5K04 COA 0.0001741 0.45303 14.5161
67 4UA3 COA 0.00001417 0.51269 15.0538
68 2CNT COA 0.00000001811 0.59617 16.25
69 4QC6 30N 0.000002802 0.52106 18.4358
70 4RHS SIA SIA GAL 0.001905 0.45988 19.6721
71 5HGZ ACO 0.000000008254 0.66186 20.4301
72 1TIQ COA 0.0000005587 0.53511 22.2222
73 1S7N COA 0.00009903 0.47699 25.2747
74 5KTC FUH 0.000002995 0.43807 30.6452
75 5KTC COA 0.000002995 0.43807 30.6452
76 4XPL ACO 0.0000002579 0.60117 49.6933
Pocket No.: 2; Query (leader) PDB : 4RI1; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ri1.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RI1; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ri1.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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