Receptor
PDB id Resolution Class Description Source Keywords
1QSR 2 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND ACETYL- COENZYME A TETRAHYMENA THERMOPHILA HISTONE ACETYLTRANSFERASE GCN5-RELATED N-ACETYLTRANSFERASECOA-BINDING PROTEIN
Ref.: STRUCTURE OF TETRAHYMENA GCN5 BOUND TO COENZYME A AND A HISTONE H3 PEPTIDE. NATURE V. 401 93 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:401;
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
1QSR 2 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND ACETYL- COENZYME A TETRAHYMENA THERMOPHILA HISTONE ACETYLTRANSFERASE GCN5-RELATED N-ACETYLTRANSFERASECOA-BINDING PROTEIN
Ref.: STRUCTURE OF TETRAHYMENA GCN5 BOUND TO COENZYME A AND A HISTONE H3 PEPTIDE. NATURE V. 401 93 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 1QSR - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 1CM0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1QSR - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 5H84 - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
4 1Z4R - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
6 4NSQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1CM0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1QSR - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 5H84 - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
4 1Z4R - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
6 4NSQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
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 : 1QSR; Ligand: ACO; Similar sites found: 102
This union binding pocket(no: 1) in the query (biounit: 1qsr.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3F8K COA 0.00000586 0.51113 None
2 1GXU 2HP 0.000105 0.49875 None
3 5W8E SXZ 0.0001496 0.47385 None
4 5W8E ADE 0.0001905 0.46802 None
5 4KOT CE3 0.0001113 0.41419 None
6 2X7I CIT 0.01563 0.4106 None
7 1KUV CA5 0.00000000253 0.66747 1.23457
8 1CJW COT 0.00000005042 0.60706 1.23457
9 1GOJ ADP 0.03177 0.402 1.23457
10 2CNT COA 0.000000007535 0.62507 1.25
11 2Q4V ACO 0.000000196 0.56652 1.85185
12 4P83 U5P 0.01888 0.40651 1.85185
13 4M6T SAM 0.04264 0.40516 1.85185
14 2VBQ BSJ 0.000002994 0.4709 2.46914
15 4K30 NLG 0.006175 0.4402 2.5
16 2WSA 646 0.00002746 0.54785 3.08642
17 2WSA MYA 0.00002746 0.54785 3.08642
18 2ZW5 COA 0.00008428 0.46218 3.08642
19 2CBZ ATP 0.007853 0.43517 3.08642
20 4PPF FLC 0.000073 0.55429 3.7037
21 1IYK MYA 0.000007983 0.47027 3.7037
22 1JI0 ATP 0.009116 0.43137 3.7037
23 2ZR9 DTP 0.006419 0.42979 3.7037
24 4C2Z MYA 0.00001642 0.42725 3.7037
25 3PMA SCR 0.02289 0.42049 3.7037
26 3AB4 THR 0.01595 0.41428 3.7037
27 1QSM ACO 0.0000006635 0.54669 3.94737
28 5VE5 GSH 0.03517 0.4013 4.24403
29 1P0H COA 0.0000008128 0.60362 4.32099
30 1P0H ACO 0.0000008572 0.60362 4.32099
31 4C2X NHW 0.00001105 0.53002 4.32099
32 1IID NHM 0.0001074 0.48805 4.32099
33 1U6R IOM 0.008295 0.43935 4.32099
34 5LKT BCO 0.0005388 0.43421 4.32099
35 4AVB ACO 0.00002786 0.48972 4.93827
36 4AG9 COA 0.000001132 0.4788 4.93827
37 3BIY 01K 0.0002302 0.44877 4.93827
38 1JJ7 ADP 0.006848 0.4396 4.93827
39 3W5J GDP 0.009624 0.43434 4.93827
40 3P2H NOO 0.003504 0.42575 4.93827
41 4RI1 ACO 0.000008779 0.48998 5.55556
42 4XPL ACO 0.001037 0.44961 5.55556
43 1XP8 AGS 0.005801 0.43663 5.55556
44 3NHB ADP 0.01744 0.41922 5.55556
45 3RC3 ANP 0.01442 0.41651 5.55556
46 4X8D AVI 0.02892 0.40581 5.55556
47 1G8S MET 0.03766 0.40118 5.55556
48 1BOB ACO 0.000000005766 0.64452 6.17284
49 3TO7 COA 0.00000004693 0.6007 6.17284
50 1G6H ADP 0.006134 0.44382 6.17284
51 4NYT PC 0.001895 0.41809 6.17284
52 2ZFN ACO 0.00007414 0.47271 6.79012
53 3CZ7 ACO 0.0003073 0.44981 6.79012
54 2OG2 MLI 0.001473 0.44765 6.79012
55 3LRE ADP 0.02225 0.40874 6.79012
56 5FVJ ACO 0.00000000004367 0.72846 7.40741
57 4B5P ACO 0.0000009426 0.55319 7.40741
58 5K04 COA 0.00002683 0.49978 7.40741
59 2VZZ SCA 0.00003808 0.45702 7.40741
60 2W58 ADP 0.02111 0.41431 7.40741
61 1N71 COA 0.000002896 0.5518 8.02469
62 2DPY ADP 0.0148 0.42037 8.02469
63 2DTJ THR 0.02478 0.40062 8.02469
64 3A3B FMN 0.02473 0.40453 8.64198
65 2FT0 ACO 0.00001409 0.54009 9.25926
66 4AG5 ADP 0.02869 0.40711 9.25926
67 2IL4 COA 0.0000109 0.54523 9.70874
68 4PSW COA 0.0000002358 0.51911 9.87654
69 2DQA NAG NAG NAG 0.02364 0.40163 10.4839
70 3K9U ACO 0.000001216 0.40498 10.6918
71 4KVX ACO 0.00000004965 0.60235 10.8974
72 2VEZ G6P 0.00000009869 0.54499 12.3457
73 2VEZ ACO 0.0000002951 0.53581 12.3457
74 2YNE YNE 0.0001005 0.52248 12.3457
75 2YNE NHW 0.0001005 0.52248 12.3457
76 2YNC YNC 0.00001514 0.51836 12.3457
77 2XT3 ADP 0.03377 0.40212 12.3457
78 5GK9 ACO 0.00000007411 0.59785 12.963
79 4UWJ 7L5 0.00005561 0.52222 12.963
80 4UWJ MYA 0.00005561 0.52222 12.963
81 4RL4 PPV 0.01971 0.40126 12.963
82 5XDR ADP 0.01228 0.41182 13.5802
83 3ZJ0 ACO 0.000001075 0.54629 14.1975
84 1TIQ COA 0.0000007412 0.50124 14.1975
85 1I1D COA 0.00000004002 0.61022 14.2857
86 1I1D 16G 0.000001603 0.50071 14.2857
87 2AWN ADP 0.002652 0.46095 15.4321
88 1BO4 COA 0.0000006603 0.62687 16.0494
89 2JDC CAO 0.00000007266 0.56719 16.4384
90 2B4B COA 0.000001325 0.56649 16.6667
91 4QC6 30N 0.00001981 0.50525 16.6667
92 2B4D COA 0.00000253 0.50484 16.6667
93 4WZ6 ATP 0.03298 0.40413 16.6667
94 3TE4 ACO 0.000005396 0.52872 18.5185
95 5HGZ ACO 0.000000005925 0.63666 19.1358
96 3B9Q MLI 0.005355 0.43008 19.1358
97 1WWZ ACO 0.000000003962 0.65196 20.1258
98 3SXN COA 0.0000008029 0.56936 20.9877
99 3R96 ACO 0.0001335 0.48013 22.8395
100 3R96 AMP 0.0001335 0.48013 22.8395
101 4H6U ACO 0.0000005455 0.57648 25.3086
102 3D2M COA 0.00000002277 0.57401 26.5432
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