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Receptor
PDB id Resolution Class Description Source Keywords
1PUA 2.3 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND COENZYME A AND A PHOSPHORYLATED, 19-RESIDUE HISTONE H3 PEPTIDE TETRAHYMENA THERMOPHILA HISTONE ACETYLTRANSFERASE GCN5-RELATED N-ACETYLTRANSFERASECOA-BINDING PROTEIN TERNARY COMPLEX TRANSFERASE/STRUCTURAL PROTEIN COMPLEX
Ref.: STRUCTURAL BASIS FOR HISTONE AND PHOSPHO-HISTONE BINDING BY THE GCN5 HISTONE ACETYLTRANSFERASE MOL.CELL V. 12 461 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:401;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1PUA 2.3 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND COENZYME A AND A PHOSPHORYLATED, 19-RESIDUE HISTONE H3 PEPTIDE TETRAHYMENA THERMOPHILA HISTONE ACETYLTRANSFERASE GCN5-RELATED N-ACETYLTRANSFERASECOA-BINDING PROTEIN TERNARY COMPLEX TRANSFERASE/STRUCTURAL PROTEIN COMPLEX
Ref.: STRUCTURAL BASIS FOR HISTONE AND PHOSPHO-HISTONE BINDING BY THE GCN5 HISTONE ACETYLTRANSFERASE MOL.CELL V. 12 461 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 1PU9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1PUA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 237 families.
1 1PU9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1PUA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 1QSN - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1PU9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1PUA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COA; Similar ligands found: 211
No: Ligand ECFP6 Tc MDL keys Tc
1 COA 1 1
2 0T1 0.894737 0.976744
3 DCA 0.893805 0.954023
4 COS 0.887931 0.977012
5 ETB 0.877193 0.920455
6 AMX 0.871795 0.988235
7 30N 0.871795 0.913979
8 CAO 0.871795 0.965909
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 ACO 0.857143 0.965909
12 FCX 0.857143 0.94382
13 FAM 0.857143 0.954545
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 SOP 0.836066 0.977012
18 MCD 0.836066 0.954545
19 OXK 0.836066 0.977012
20 CA6 0.836066 0.885417
21 COK 0.836066 0.977012
22 CO6 0.829268 0.977012
23 NMX 0.829268 0.903226
24 1VU 0.829268 0.965909
25 CMC 0.829268 0.977012
26 CAJ 0.822581 0.954545
27 SCD 0.822581 0.976744
28 2MC 0.822581 0.934066
29 2CP 0.81746 0.965909
30 A1S 0.816 0.977012
31 3HC 0.816 0.988372
32 IVC 0.816 0.988372
33 1HE 0.816 0.955056
34 MLC 0.816 0.977012
35 BCO 0.816 0.977012
36 COD 0.810345 0.988235
37 COO 0.809524 0.977012
38 MCA 0.809524 0.965909
39 CAA 0.809524 0.988372
40 YE1 0.809524 0.965517
41 MC4 0.80315 0.923913
42 SCA 0.80315 0.977012
43 CA8 0.796875 0.885417
44 COF 0.796875 0.955056
45 BYC 0.796875 0.977012
46 COW 0.796875 0.965909
47 3CP 0.796875 0.977012
48 IRC 0.796875 0.988372
49 1GZ 0.796875 0.965909
50 HGG 0.796875 0.977012
51 2KQ 0.796875 0.955056
52 BCA 0.790698 0.965909
53 4CA 0.790698 0.965909
54 FAQ 0.790698 0.977012
55 HXC 0.784615 0.955056
56 GRA 0.784615 0.977012
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 2NE 0.772727 0.955056
60 1CZ 0.772727 0.965909
61 CO8 0.772727 0.955056
62 S0N 0.772727 0.954545
63 CIC 0.772727 0.977012
64 DCC 0.766917 0.955056
65 UCC 0.766917 0.955056
66 0FQ 0.766917 0.977012
67 MYA 0.766917 0.955056
68 ST9 0.766917 0.955056
69 4CO 0.766917 0.965909
70 5F9 0.766917 0.955056
71 MFK 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 WCA 0.755556 0.955056
75 CS8 0.755556 0.944444
76 UOQ 0.75 0.955056
77 NHW 0.75 0.955056
78 NHM 0.75 0.955056
79 4KX 0.75 0.944444
80 HDC 0.75 0.955056
81 MRR 0.744526 0.955056
82 MRS 0.744526 0.955056
83 HFQ 0.744526 0.955056
84 YNC 0.73913 0.965909
85 DAK 0.73913 0.944444
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 F8G 0.715278 0.913979
89 1HA 0.713287 0.955056
90 01K 0.708333 0.977012
91 COT 0.703448 0.977012
92 CCQ 0.695652 0.934066
93 CA3 0.693878 0.977012
94 7L1 0.692308 0.965909
95 CA5 0.671053 0.934066
96 UCA 0.666667 0.955056
97 93P 0.666667 0.965909
98 CO7 0.664234 0.977012
99 93M 0.64557 0.965909
100 OXT 0.634146 0.913979
101 5TW 0.607143 0.913979
102 4BN 0.607143 0.913979
103 PAP 0.603604 0.811765
104 JBT 0.598837 0.894737
105 BSJ 0.592814 0.944444
106 HMG 0.581081 0.943182
107 COA PLM 0.573333 0.922222
108 PLM COA 0.573333 0.922222
109 A3P 0.54955 0.8
110 PPS 0.547009 0.752688
111 ASP ASP ASP ILE CMC NH2 0.536585 0.932584
112 0WD 0.521739 0.788889
113 SFC 0.490683 0.955056
114 RFC 0.490683 0.955056
115 191 0.490196 0.865979
116 ACE SER ASP ALY THR NH2 COA 0.483333 0.932584
117 3AM 0.482143 0.788235
118 PTJ 0.48062 0.872093
119 4PS 0.477477 0.682353
120 A22 0.468254 0.813953
121 A2D 0.465517 0.802326
122 PUA 0.462585 0.820225
123 PAJ 0.460938 0.883721
124 ATR 0.459016 0.8
125 SAP 0.459016 0.806818
126 AGS 0.459016 0.806818
127 3OD 0.458015 0.825581
128 ADP 0.453782 0.823529
129 A2R 0.448819 0.813953
130 BA3 0.445378 0.802326
131 OAD 0.442748 0.825581
132 NA7 0.442748 0.858824
133 ATP 0.442623 0.823529
134 HEJ 0.442623 0.823529
135 AP5 0.441667 0.802326
136 B4P 0.441667 0.802326
137 AR6 0.439024 0.802326
138 APR 0.439024 0.802326
139 2A5 0.439024 0.847059
140 5FA 0.439024 0.823529
141 AQP 0.439024 0.823529
142 AN2 0.438017 0.813953
143 AT4 0.438017 0.816092
144 48N 0.435714 0.808989
145 M33 0.434426 0.813953
146 9X8 0.431818 0.806818
147 SRP 0.429688 0.837209
148 ANP 0.428571 0.804598
149 ADQ 0.427481 0.804598
150 YLB 0.426573 0.908046
151 YLP 0.425532 0.886364
152 5AL 0.425197 0.813953
153 7D3 0.425 0.793103
154 AD9 0.424 0.804598
155 APU 0.423611 0.786517
156 7D4 0.422764 0.793103
157 CA0 0.422764 0.804598
158 25L 0.422222 0.813953
159 ATF 0.421875 0.795455
160 F2R 0.421769 0.865169
161 NJP 0.421769 0.806818
162 A2P 0.421488 0.788235
163 A A A 0.421053 0.813953
164 8QN 0.419847 0.813953
165 PNS 0.419643 0.682353
166 ACP 0.419355 0.825581
167 NDP 0.417808 0.788889
168 ACQ 0.417323 0.825581
169 A1R 0.416667 0.882353
170 ATP A A A 0.416058 0.770115
171 A 0.415254 0.8
172 AMP 0.415254 0.8
173 1ZZ 0.414815 0.842697
174 NB8 0.414815 0.808989
175 TXA 0.414815 0.816092
176 FYA 0.414815 0.813953
177 DLL 0.413534 0.793103
178 00A 0.413534 0.758242
179 AHX 0.413534 0.829545
180 PAX 0.412903 0.793478
181 DQV 0.411348 0.813953
182 OMR 0.409722 0.853933
183 9ZD 0.409091 0.818182
184 25A 0.409091 0.802326
185 OOB 0.409091 0.793103
186 9ZA 0.409091 0.818182
187 NPW 0.408163 0.822222
188 6YZ 0.407692 0.825581
189 A A 0.407407 0.781609
190 WAQ 0.407407 0.860465
191 TAT 0.40625 0.816092
192 T99 0.40625 0.816092
193 AMO 0.406015 0.837209
194 4AD 0.406015 0.827586
195 A3R 0.406015 0.882353
196 FA5 0.405797 0.816092
197 YAP 0.405797 0.806818
198 B5Y 0.405797 0.786517
199 TXP 0.405405 0.829545
200 ABM 0.404959 0.781609
201 PRX 0.404762 0.825581
202 ME8 0.404412 0.842697
203 BIS 0.404412 0.818182
204 AFH 0.404255 0.78022
205 J7V 0.403846 0.778947
206 NAI 0.402778 0.777778
207 ODP 0.402685 0.78022
208 DAL AMP 0.401515 0.793103
209 AU1 0.4 0.804598
210 ADX 0.4 0.752688
211 SRA 0.4 0.784091
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1PUA; Ligand: COA; Similar sites found with APoc: 154
This union binding pocket(no: 1) in the query (biounit: 1pua.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 5W8E ADE None
3 5W8E SXZ None
4 4U9W COA None
5 1XX6 ADP None
6 1M4I COA None
7 1M4I KAN None
8 1M4I PAP None
9 2X77 GDP None
10 4WOP CTP None
11 1LVG ADP None
12 1KUV CA5 1.22699
13 2CNT COA 1.25
14 4UA3 COA 1.84049
15 2Q4V ACO 1.84049
16 1S7N COA 1.84049
17 4L9Z OXL 1.84049
18 1FZQ GDP 1.84049
19 3B5J 12D 1.84049
20 5JPH COA 2.08333
21 2PZE ATP 2.45399
22 2VBQ BSJ 2.45399
23 2WSA MYA 3.06748
24 2WSA 646 3.06748
25 6EDV COA 3.06748
26 4U00 ADP 3.06748
27 4R2I ANP 3.06748
28 2CBZ ATP 3.06748
29 4KFU ACP 3.06748
30 3TK1 GDP 3.06748
31 2OEG UPG 3.06748
32 4PPF FLC 3.68098
33 5MU6 KFK 3.68098
34 5MU6 MYA 3.68098
35 1RRC ADP 3.68098
36 2ZR9 DTP 3.68098
37 5GVR LMR 3.68098
38 1JI0 ATP 3.68098
39 2CDN ADP 3.68098
40 4GAH 0ET 3.68098
41 1QSM ACO 3.94737
42 4C2X NHW 4.29448
43 1IID NHM 4.29448
44 2D2F ADP 4.29448
45 1YQT ADP 4.29448
46 5YV5 ADP 4.29448
47 5TVJ COA 4.29448
48 4LOC OXM 4.29448
49 5TVJ 7LF 4.29448
50 4AG9 COA 4.90798
51 2ZPA ACO 4.90798
52 1JJ7 ADP 4.90798
53 2WHP HI6 4.90798
54 5XDT MB3 4.90798
55 5E5U MLI 4.90798
56 3W5J GDP 4.90798
57 1XP8 AGS 5.52147
58 4RI1 ACO 5.52147
59 5TSH ADP 5.52147
60 3RC3 ANP 5.52147
61 3NHB ADP 5.52147
62 4DCT GDP 5.52147
63 4X8O AP5 5.52147
64 3LN9 FLC 5.7554
65 3WUC GLC GAL 5.83942
66 2KIN ADP 6
67 1BOB ACO 6.13497
68 3TO7 COA 6.13497
69 1G6H ADP 6.13497
70 5NM7 GLY 6.13497
71 5ZXD ATP 6.13497
72 4JZ8 CIT 6.13497
73 5U32 GDP 6.13497
74 4IHQ ADP 6.13497
75 6BA2 7KM 6.74847
76 2OG2 MLI 6.74847
77 2WW2 SWA 6.74847
78 1IZC PYR 6.74847
79 3PQC GDP 6.74847
80 2VVG ADP 6.74847
81 3H4S ADP 6.74847
82 3LRE ADP 6.74847
83 5K04 COA 7.36196
84 4B5P ACO 7.36196
85 2VZZ SCA 7.36196
86 1IYK MYA 7.36196
87 2W58 ADP 7.36196
88 1U0J ADP 7.36196
89 1N71 COA 7.97546
90 3GD8 GOL 7.97546
91 3EC1 GDP 7.97546
92 2DPY ADP 7.97546
93 1ZIN AP5 7.97546
94 1D8C GLV 7.97546
95 4CRZ ACO 8.39161
96 1T5C ADP 8.58896
97 4YJ1 ADP 8.58896
98 4NTO 1PW 8.58896
99 1QF9 C5P 8.76289
100 1QF9 ADP 8.76289
101 1QF9 ALF 8.76289
102 2WPX ACO 8.84956
103 2WPW ACO 8.84956
104 2GKS ADP 9.20245
105 4AG5 ADP 9.20245
106 5G41 AP5 9.20245
107 2IL4 COA 9.70874
108 4PSW COA 9.81595
109 1XMV ADP 10.4294
110 1RQH PYR 10.4294
111 5LS7 ACO 10.7843
112 4KVX ACO 10.8974
113 1BZY IMU 11.6564
114 2YNE YNE 12.2699
115 2YNE NHW 12.2699
116 1B0U ATP 12.2699
117 2YNC YNC 12.2699
118 2XT3 ADP 12.2699
119 4UWJ MYA 12.8834
120 4UWJ 7L5 12.8834
121 5GK9 ACO 12.8834
122 5XDR ADP 13.4969
123 1I1D COA 14.2857
124 1I1D 16G 14.2857
125 2AWN ADP 15.3374
126 4R3L COA 15.3374
127 4YMU ATP 15.9509
128 2B4B COA 16.5644
129 2B4D COA 16.5644
130 4QC6 30N 16.5644
131 4WZ6 ATP 16.5644
132 1V0C ACO 17.1779
133 1V0C KNC 17.1779
134 2JEV NHQ 17.1779
135 3CK8 BCD 17.1779
136 3TE4 ACO 18.4049
137 5HGZ ACO 19.0184
138 3B9Q MLI 19.0184
139 1RE0 GDP 19.0184
140 1WWZ ACO 20.1258
141 3SXN COA 20.8589
142 5YGE ACO 20.8589
143 5YGE GLU 20.8589
144 3R96 ACO 22.6994
145 3R96 AMP 22.6994
146 1GHE ACO 23.9264
147 5HH0 COA 24.5399
148 5XXS COA 25
149 4H6U ACO 25.1534
150 2FAH MLA 26.3158
151 5XFV FMN 26.3158
152 3D2M COA 26.3804
153 2Y65 ADP 35
154 2XAU ADP 36.8421
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