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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 33 families.
1 1QSR - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 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 5TRL - SCA C25 H40 N7 O19 P3 S CC(C)(CO[P....
6 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
7 4NSQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 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 5TRL - SCA C25 H40 N7 O19 P3 S CC(C)(CO[P....
6 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
7 4NSQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
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 : 1QSR; Ligand: ACO; Similar sites found with APoc: 192
This union binding pocket(no: 1) in the query (biounit: 1qsr.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3F8K COA None
2 1GXU 2HP None
3 4KOT CE3 None
4 5W8E SXZ None
5 5W8E ADE None
6 1XX6 ADP None
7 2X7I CIT None
8 1JOC ITP None
9 2ZFZ ARG None
10 1LVG ADP None
11 2X77 GDP None
12 1KUV CA5 1.23457
13 1CJW COT 1.23457
14 1GOJ ADP 1.23457
15 2CNT COA 1.25
16 2Q4V ACO 1.85185
17 4P83 U5P 1.85185
18 4M6T SAM 1.85185
19 2VBQ BSJ 2.46914
20 2PZE ATP 2.46914
21 1W6F ISZ 2.46914
22 5XJD 87L 2.46914
23 4K30 NLG 2.5
24 2WSA MYA 3.08642
25 2WSA 646 3.08642
26 2ZW5 COA 3.08642
27 4U00 ADP 3.08642
28 4R2I ANP 3.08642
29 2CBZ ATP 3.08642
30 5YW5 ADE 3.08642
31 4KFU ACP 3.08642
32 4PX9 ADP 3.08642
33 5TC4 L34 3.08642
34 3TK1 GDP 3.08642
35 1JJV ATP 3.08642
36 4PPF FLC 3.7037
37 5MU6 MYA 3.7037
38 5MU6 KFK 3.7037
39 1IYK MYA 3.7037
40 1RRC ADP 3.7037
41 1JI0 ATP 3.7037
42 2ZR9 DTP 3.7037
43 3FXU TSU 3.7037
44 3AB4 THR 3.7037
45 2DT9 THR 3.7037
46 3PMA SCR 3.7037
47 2CDN ADP 3.7037
48 5CQG 55C 3.7037
49 5GVR LMR 3.7037
50 1QSM ACO 3.94737
51 5VE5 GSH 4.24403
52 5TVJ COA 4.32099
53 1P0H COA 4.32099
54 1P0H ACO 4.32099
55 5TVJ 7LF 4.32099
56 4C2X NHW 4.32099
57 2D2F ADP 4.32099
58 1IID NHM 4.32099
59 1U6R IOM 4.32099
60 5LKT BCO 4.32099
61 5YV5 ADP 4.32099
62 1YQT ADP 4.32099
63 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 4.32099
64 4AVB ACO 4.93827
65 3WR7 COA 4.93827
66 4AG9 COA 4.93827
67 3BIY 01K 4.93827
68 1JJ7 ADP 4.93827
69 3W5J GDP 4.93827
70 3P2H NOO 4.93827
71 5E5U MLI 4.93827
72 2FAH MLA 4.93827
73 4WOH 4NP 4.93827
74 2WHP HI6 4.93827
75 6AM8 TRP 4.93827
76 3N75 G4P 4.93827
77 1OXV ANP 4.93827
78 1R0X ATP 4.93827
79 4RI1 ACO 5.55556
80 1XP8 AGS 5.55556
81 1YRE COA 5.55556
82 3NHB ADP 5.55556
83 5TSH ADP 5.55556
84 3RC3 ANP 5.55556
85 4XPL ACO 5.55556
86 4X8D AVI 5.55556
87 1G8S MET 5.55556
88 3LN9 FLC 5.7554
89 2KIN ADP 6
90 1BOB ACO 6.17284
91 3TO7 COA 6.17284
92 2R4V GSH 6.17284
93 1G6H ADP 6.17284
94 5NM7 GLY 6.17284
95 4NYT PC 6.17284
96 5ZXD ATP 6.17284
97 6G96 ACO 6.79012
98 6BA2 7KM 6.79012
99 1W55 GPP 6.79012
100 2ZFN ACO 6.79012
101 1QHO MAL 6.79012
102 2CXG GLC GLC 6.79012
103 3CZ7 ACO 6.79012
104 2OG2 MLI 6.79012
105 1IZC PYR 6.79012
106 5UIV ADP 6.79012
107 3LRE ADP 6.79012
108 2VVG ADP 6.79012
109 5U83 ZN8 6.79012
110 4JWK CTN 7.25389
111 5FVJ ACO 7.40741
112 4B5P ACO 7.40741
113 2VZZ SCA 7.40741
114 5K04 COA 7.40741
115 2W58 ADP 7.40741
116 4CCK OGA 7.40741
117 4QHP 32R 7.40741
118 1U0J ADP 7.40741
119 1N71 COA 8.02469
120 3GD8 GOL 8.02469
121 3EC1 GDP 8.02469
122 2DPY ADP 8.02469
123 2WPB ZZI 8.02469
124 2DTJ THR 8.02469
125 4CRZ ACO 8.39161
126 4NTO 1PW 8.64198
127 1T5C ADP 8.64198
128 4YJ1 ADP 8.64198
129 3A3B FMN 8.64198
130 2FT0 ACO 9.25926
131 2GKS ADP 9.25926
132 4AG5 ADP 9.25926
133 2WQ4 SFU 9.61539
134 2IL4 COA 9.70874
135 4PSW COA 9.87654
136 1VRP IOM 9.87654
137 2DQA NAG NAG NAG 10.4839
138 5KTC FUH 10.4938
139 5KTC COA 10.4938
140 1XMV ADP 10.4938
141 3K9U ACO 10.6918
142 5LS7 ACO 10.7843
143 4KVX ACO 10.8974
144 5LTJ ADP 11.1111
145 3ZIA ADP 11.1111
146 2YNE YNE 12.3457
147 2YNE NHW 12.3457
148 2YNC YNC 12.3457
149 1B0U ATP 12.3457
150 4CJX 9L9 12.3457
151 2XT3 ADP 12.3457
152 5GK9 ACO 12.963
153 4UWJ 7L5 12.963
154 4UWJ MYA 12.963
155 5XDR ADP 13.5802
156 3ZJ0 ACO 14.1975
157 1TIQ COA 14.1975
158 1I1D COA 14.2857
159 1I1D 16G 14.2857
160 5O2N FLC 14.8148
161 2AWN ADP 15.4321
162 1BO4 COA 16.0494
163 4YMU ATP 16.0494
164 2JDC CAO 16.4384
165 2B4B COA 16.6667
166 2B4D COA 16.6667
167 4QC6 30N 16.6667
168 4WZ6 ATP 16.6667
169 5XCZ GLC BGC 16.6667
170 2JEV NHQ 17.284
171 4R57 ACO 17.284
172 1V0C ACO 17.284
173 1V0C KNC 17.284
174 2QQC AG2 17.8571
175 3TE4 ACO 18.5185
176 5HGZ ACO 19.1358
177 3B9Q MLI 19.1358
178 1WWZ ACO 20.1258
179 5YGE ACO 20.9877
180 5YGE GLU 20.9877
181 3SXN COA 20.9877
182 2XAU ADP 21.6049
183 3R96 AMP 22.8395
184 3R96 ACO 22.8395
185 5KF9 ACO 24.6914
186 5HH0 COA 24.6914
187 5KF9 COA 24.6914
188 5KF9 NAG 24.6914
189 5XXS COA 25
190 4H6U ACO 25.3086
191 3D2M COA 26.5432
192 2Y65 ADP 35
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