Receptor
PDB id Resolution Class Description Source Keywords
3TE4 1.46 Å EC: 2.3.1.87 CRYSTAL STRUCTURE OF DOPAMINE N ACETYLTRANSFERASE IN COMPLEX ACETYL-COA FROM DROSOPHILA MELANOGASTER DROSOPHILA MELANOGASTER TRANSFERASE DOPAMINE/ACETYL COA N-ACETYLTRANSFERASE DOMAIN
Ref.: CRYSTAL STRUCTURE OF THE DOPAMINE N-ACETYLTRANSFERASE-ACETYL-COA COMPLEX PROVIDES INS INTO THE CATALYTIC MECHANISM BIOCHEM.J. V. 446 395 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:231;
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
3TE4 1.46 Å EC: 2.3.1.87 CRYSTAL STRUCTURE OF DOPAMINE N ACETYLTRANSFERASE IN COMPLEX ACETYL-COA FROM DROSOPHILA MELANOGASTER DROSOPHILA MELANOGASTER TRANSFERASE DOPAMINE/ACETYL COA N-ACETYLTRANSFERASE DOMAIN
Ref.: CRYSTAL STRUCTURE OF THE DOPAMINE N-ACETYLTRANSFERASE-ACETYL-COA COMPLEX PROVIDES INS INTO THE CATALYTIC MECHANISM BIOCHEM.J. V. 446 395 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3TE4 - 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 2 families.
1 3TE4 - 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 2 families.
1 3TE4 - 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 : 3TE4; Ligand: ACO; Similar sites found: 110
This union binding pocket(no: 1) in the query (biounit: 3te4.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2CBZ ATP 0.001431 0.4774 None
2 3W5J GDP 0.03477 0.40432 None
3 2AWN ADP 0.0004966 0.50902 1.86047
4 3R96 AMP 0.000001641 0.57173 2.12766
5 3R96 ACO 0.000001641 0.57173 2.12766
6 2FT0 ACO 0.00001325 0.53686 2.32558
7 2OG2 MLI 0.001474 0.47362 2.32558
8 3B9Q MLI 0.004554 0.44985 2.32558
9 2VEZ G6P 0.00000005465 0.62384 2.63158
10 2VEZ ACO 0.0000002282 0.59526 2.63158
11 1S7N COA 0.000001628 0.55773 2.74725
12 3TO7 COA 0.000002687 0.54131 2.7907
13 2WPW ACO 0.00002727 0.52256 2.7907
14 5GVR LMR 0.0001515 0.52214 2.7907
15 3SXN COA 0.00004265 0.49201 2.7907
16 2WPX ACO 0.00001065 0.48702 2.7907
17 3LRE ADP 0.004302 0.45398 2.7907
18 2VZZ SCA 0.00003291 0.45047 2.7907
19 4WZ6 ATP 0.01482 0.42138 2.7907
20 4RI1 ACO 0.0002622 0.44551 3.22581
21 5GK9 ACO 0.0000005004 0.52983 3.25581
22 4AVB ACO 0.00002129 0.48454 3.25581
23 2ZFN ACO 0.00004921 0.471 3.25581
24 3CZ7 ACO 0.0001597 0.46945 3.25581
25 1JI0 ATP 0.01004 0.42604 3.25581
26 5JPH COA 0.00001673 0.49174 3.47222
27 1BOB ACO 0.000001037 0.5444 3.72093
28 4PSW COA 0.00001219 0.47992 3.72093
29 3RC3 ANP 0.02505 0.40129 3.72093
30 4K30 NLG 0.02234 0.40382 3.75
31 1TIQ COA 0.000006677 0.47647 3.88889
32 4UA3 COA 0.000005151 0.53633 4.12371
33 2ZPA ACO 0.0000001399 0.58927 4.18605
34 4C2C ALA ALA ALA 0.01039 0.43381 4.18605
35 4C2Z MYA 0.000003718 0.43031 4.18605
36 2W58 ADP 0.003212 0.46413 4.45545
37 4PPF FLC 0.006079 0.45118 4.65116
38 3A3B FMN 0.02626 0.40025 4.73684
39 1CJW COT 0.00001497 0.51636 4.81928
40 4U9W COA 0.00000008177 0.57743 4.83092
41 1M4I COA 0.000006454 0.54581 4.97238
42 1M4I PAP 0.000006454 0.54581 4.97238
43 1M4I KAN 0.000006454 0.54581 4.97238
44 1YRE COA 0.0004942 0.42585 5.07614
45 1GHE ACO 0.0000003862 0.57379 5.08475
46 2YNC YNC 0.000003349 0.5566 5.11628
47 2DPY ADP 0.007836 0.43162 5.11628
48 4YMU ATP 0.02565 0.40076 5.11628
49 2B4B COA 0.000007354 0.52972 5.26316
50 2B4D COA 0.000006205 0.50892 5.26316
51 1GXU 2HP 0.00005274 0.55983 5.49451
52 4H6U ACO 0.00001069 0.50603 5.5
53 3D2M COA 0.000005518 0.4777 5.5814
54 1G6H ADP 0.00367 0.45959 5.5814
55 3N75 G4P 0.01151 0.42626 5.5814
56 3T31 DCQ 0.01923 0.40975 5.5814
57 4PX9 ADP 0.02527 0.4011 5.5814
58 1P0H COA 0.000004772 0.57972 6.04651
59 1P0H ACO 0.000005006 0.57972 6.04651
60 2IYL GDP 0.01284 0.41176 6.33803
61 2Q4V ACO 0.00000004113 0.57886 6.47059
62 5K04 COA 0.000004523 0.52723 6.47059
63 4R2I ANP 0.01272 0.42071 6.66667
64 3ZJ0 ACO 0.0000199 0.50517 6.79612
65 4CVN ADP 0.01408 0.41844 6.80628
66 4NSQ COA 0.0001794 0.48003 6.84211
67 5CQG 55C 0.01472 0.4196 6.97674
68 3B5J 12D 0.01913 0.41152 6.97674
69 1N71 COA 0.0000246 0.50728 7.22222
70 1IYK MYA 0.000004487 0.46451 7.44186
71 3B6R CRN 0.006436 0.42529 7.44186
72 4AG5 ADP 0.01689 0.41697 7.44186
73 2JDC CAO 0.0000011 0.51016 7.53425
74 4KVX ACO 0.000000009465 0.64605 7.69231
75 1CM0 COA 0.00006737 0.51057 7.7381
76 2ZW5 COA 0.000007999 0.51705 7.90698
77 3EZ2 ADP 0.02651 0.40004 7.90698
78 4C2X NHW 0.000003476 0.56213 8.37209
79 1JJ7 ADP 0.003142 0.46197 8.37209
80 4B5P ACO 0.000001005 0.56368 8.5
81 3BIY 01K 0.0002555 0.4572 8.83721
82 5LKT BCO 0.002135 0.41185 8.83721
83 5H86 BCO 0.000004278 0.4906 8.92857
84 5HGZ ACO 0.000001025 0.5587 9.76744
85 2XT3 ADP 0.006458 0.44233 10.2326
86 2OBM ADP 0.01785 0.41971 10.2326
87 4AG9 COA 0.0001076 0.41486 10.9091
88 4KOT CE3 0.00000006074 0.63599 11.1111
89 4YDS ATP 0.02647 0.40416 12.093
90 4QC6 30N 0.0006601 0.43828 12.2905
91 2VBQ BSJ 0.00000003214 0.5122 13.0233
92 5TCI MLI 0.01388 0.42301 13.7681
93 1IID NHM 0.00007175 0.50423 13.9535
94 5FVJ ACO 0.0000002776 0.54014 15.0602
95 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.02719 0.40238 16.7442
96 1N13 AG2 0.01986 0.41274 17.3077
97 1I1D COA 0.00000004066 0.59926 17.3913
98 1I1D 16G 0.0000001803 0.5119 17.3913
99 1PUA COA 0.0002227 0.47098 18.4049
100 1QSM ACO 0.00000002316 0.58645 18.4211
101 1BO4 COA 0.000001592 0.60309 18.4524
102 1QSR ACO 0.000005396 0.52872 18.5185
103 1QSN COA 0.0002753 0.46696 18.5185
104 1Q2D COA 0.0002918 0.43024 18.5185
105 1Q2C COA 0.001965 0.4188 18.5185
106 2IL4 COA 0.00000206 0.57373 21.3592
107 2CNT COA 0.00000253 0.54005 24.375
108 3F8K COA 0.00001682 0.50603 26.25
109 4XPL ACO 0.009592 0.40282 31.9018
110 1WWZ ACO 0.000003744 0.54176 33.3333
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