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Receptor
PDB id Resolution Class Description Source Keywords
3TO7 1.9 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF YEAST ESA1 HAT DOMAIN BOUND TO COENZYME ACTIVE SITE LYSINE ACETYLATED SACCHAROMYCES CEREVISIAE MYST FAMILY HISTONE ACETYLTRANSFERASE TRANSFERASE
Ref.: MYST PROTEIN ACETYLTRANSFERASE ACTIVITY REQUIRES AC LYSINE AUTOACETYLATION. EMBO J. V. 31 58 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CAD A:501;
Invalid;
none;
submit data
137.997 C2 H7 As O2 C[As]...
COA A:500;
Valid;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
GOL A:502;
A:503;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:504;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3TO7 1.9 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF YEAST ESA1 HAT DOMAIN BOUND TO COENZYME ACTIVE SITE LYSINE ACETYLATED SACCHAROMYCES CEREVISIAE MYST FAMILY HISTONE ACETYLTRANSFERASE TRANSFERASE
Ref.: MYST PROTEIN ACETYLTRANSFERASE ACTIVITY REQUIRES AC LYSINE AUTOACETYLATION. EMBO J. V. 31 58 2011
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 1MJB - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 1FY7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1MJ9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 3TO9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 3TO7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1MJA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1MJB - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 1FY7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1MJ9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 3TO9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 3TO7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1MJA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1MJB - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 1FY7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1MJ9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 3TO9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 3TO7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1MJA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 6BA4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 6BA2 - 7KM C20 H17 F N2 O3 S Cc1cc(cc(c....
9 6CT2 - FCV C18 H13 F2 N3 O3 S c1ccc(c(c1....
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 : 3TO7; Ligand: COA; Similar sites found with APoc: 197
This union binding pocket(no: 1) in the query (biounit: 3to7.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 2IL4 COA None
2 3W5J GDP None
3 3FXU TSU 0.983607
4 6EDV COA 1.03093
5 1ZGS XMM 1.44928
6 1U0J ADP 1.49813
7 2WPW ACO 1.81159
8 2WPX ACO 1.81159
9 4PPF FLC 1.81159
10 1JJ7 ADP 1.92308
11 3R96 AMP 2.12766
12 3R96 ACO 2.12766
13 4AVB ACO 2.17391
14 4UWJ 7L5 2.17391
15 4UWJ MYA 2.17391
16 1BG2 ADP 2.17391
17 3NHB ADP 2.17391
18 6A20 ADP 2.17391
19 4AG9 COA 2.42424
20 1RRC ADP 2.53623
21 4YJ1 ADP 2.53623
22 1GOJ ADP 2.53623
23 3K5I AIR 2.53623
24 2OBM ADP 2.53623
25 2ZR9 DTP 2.53623
26 1XP8 AGS 2.53623
27 3WH2 FLC 2.72109
28 2VZZ SCA 2.75229
29 3PA8 621 2.75591
30 3TE4 ACO 2.7907
31 4KFU ACP 2.83019
32 4R2I ANP 2.85714
33 4U9W COA 2.89855
34 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 2.89855
35 5U32 GDP 2.9661
36 2W58 ADP 2.9703
37 2FT0 ACO 2.97872
38 3GD8 GOL 3.13901
39 3RC3 ANP 3.26087
40 4U00 ADP 3.27869
41 2JEV NHQ 3.44828
42 5JPH COA 3.47222
43 6FLZ MMA 3.47222
44 2CDN ADP 3.48259
45 2PZE ATP 3.49345
46 2B4B COA 3.50877
47 2B4D COA 3.50877
48 1N13 AG2 3.53982
49 4UA3 COA 3.60825
50 5KF9 ACO 3.62319
51 5TVJ COA 3.62319
52 4C2X NHW 3.62319
53 5TVJ 7LF 3.62319
54 5KF9 COA 3.62319
55 5KF9 NAG 3.62319
56 1RJW ETF 3.62319
57 2Y65 ADP 3.62319
58 3QX9 ATP 3.62319
59 1T5C ADP 3.72493
60 2CBZ ATP 3.79747
61 1G6H ADP 3.89105
62 1IID NHM 3.98551
63 2CXG GLC GLC 3.98551
64 5TSH ADP 3.98551
65 1R0X ATP 3.98551
66 4H6U ACO 4
67 1I4D GDP 4.16667
68 2AWN ADP 4.34783
69 1IYK MYA 4.34783
70 3R6K FUC GAL GLA 4.34783
71 2WET FAD 4.34783
72 3A1S GDP 4.65116
73 1QHO MAL 4.71014
74 2R00 OEG 4.71014
75 4ZNO SUC 4.71014
76 4CVN ADP 4.71204
77 4XPL ACO 4.90798
78 2ZPA ACO 5.07246
79 5MU6 KFK 5.07246
80 5MU6 MYA 5.07246
81 1RQH PYR 5.07246
82 5UAO FAD 5.07246
83 2NCD ADP 5.07246
84 4R57 ACO 5.11364
85 5UIV ADP 5.28634
86 3WR7 COA 5.29412
87 3D2M COA 5.43478
88 4DCT GDP 5.43478
89 4AG5 ADP 5.43478
90 2GKS ADP 5.43478
91 1V0C KNC 5.44554
92 1V0C ACO 5.44554
93 3PQC GDP 5.64103
94 2HYQ MAN MAN 5.7377
95 2GUC MAN 5.7377
96 2GUD MAN 5.7377
97 2GUD BMA 5.7377
98 2NUO BGC 5.7377
99 3SJK LYS PRO VAL LEU ARG THR ALA 5.78947
100 2WSA MYA 5.7971
101 2WSA 646 5.7971
102 2XT3 ADP 5.7971
103 1OXV ANP 5.7971
104 2BES RES 5.81395
105 1JQY A32 5.82524
106 4WGF HX2 5.85366
107 5GVR LMR 5.98291
108 5FVJ ACO 6.0241
109 1DS6 GDP 6.11111
110 1PUA COA 6.13497
111 2ZW5 COA 6.15942
112 4WZ6 ATP 6.15942
113 2X7I CIT 6.15942
114 3H4S ADP 6.15942
115 4FRZ ADP 6.15942
116 1Q2D COA 6.17284
117 1QSR ACO 6.17284
118 1QSN COA 6.17284
119 1Q2C COA 6.17284
120 4K30 NLG 6.25
121 1XX6 ADP 6.28272
122 4CRZ ACO 6.29371
123 4YDU ADP 6.32911
124 3SXN COA 6.52174
125 4LOC OXM 6.52174
126 1YRE COA 6.59898
127 1SVI GDP 6.66667
128 2D2F ADP 6.8
129 1I1D COA 6.8323
130 1I1D 16G 6.8323
131 2DPY ADP 6.88406
132 5W8E SXZ 7.23982
133 5W8E ADE 7.23982
134 2OG2 MLI 7.24638
135 4D0N GDP 7.24638
136 3B9Q MLI 7.24638
137 4KOT CE3 7.40741
138 2YNE NHW 7.6087
139 2YNE YNE 7.6087
140 2YNC YNC 7.6087
141 4IHQ ADP 7.6087
142 2Q4V ACO 7.64706
143 1M4I PAP 7.73481
144 1M4I KAN 7.73481
145 1M4I COA 7.73481
146 1BO4 COA 7.7381
147 1GHE ACO 7.9096
148 1P0H COA 7.97101
149 1P0H ACO 7.97101
150 6BE0 COA 7.97101
151 5HH0 COA 8
152 2KIN ADP 8
153 5E5U MLI 8.0402
154 1XXR MAN 8.07453
155 3F8K COA 8.125
156 1KUV CA5 8.21256
157 5K04 COA 8.23529
158 3LRE ADP 8.33333
159 4L9Z OXL 8.33333
160 4QC6 30N 8.37989
161 5ZXD ATP 8.69565
162 1WUW TSU 8.88889
163 2IYL GDP 9.05797
164 4RI1 ACO 9.13978
165 3ZJ0 ACO 9.2233
166 4R3L COA 9.24856
167 3BPX SAL 9.45946
168 6G96 ACO 9.65909
169 2VBQ BSJ 9.69697
170 1GXU 2HP 9.89011
171 4B5P ACO 10
172 2AK3 AMP 10.177
173 1CJW COT 10.241
174 2CNT COA 10.625
175 5YGE ACO 10.9195
176 5YGE GLU 10.9195
177 3K9U ACO 11.3208
178 2VVG ADP 11.5942
179 1JI0 ATP 12.9167
180 2V7Q ADP 13.6364
181 5YV5 ADP 13.7681
182 1YQT ADP 13.7681
183 1TIQ COA 13.8889
184 3COB ADP 14.1304
185 2IMG MLT 14.5695
186 1WWZ ACO 15.0943
187 1CM0 COA 15.4762
188 1S7N COA 16.4835
189 4KVX ACO 17.9487
190 1N71 COA 18.3333
191 2JDC CAO 18.4932
192 2QQC AG2 19.6429
193 4NTO 1PW 19.8068
194 3ZIA ADP 20.6349
195 3TK1 GDP 22.8261
196 5XXS COA 24.2424
197 5LS7 ACO 24.3902
Pocket No.: 2; Query (leader) PDB : 3TO7; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3to7.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3TO7; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3to7.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3TO7; Ligand: COA; Similar sites found with APoc: 1
This union binding pocket(no: 4) in the query (biounit: 3to7.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1Z42 FMN 3.62319
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