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Receptor
PDB id Resolution Class Description Source Keywords
1Q2C 2.25 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND COENZYME A RESIDUE HISTONE H4 PEPTIDE TETRAHYMENA THERMOPHILA TETRAHYMENA; GCN5; HISTONE H4; X-RAY STRUCTURE TRANSFERASE-STRUCTURAL PROTEIN COMPLEX
Ref.: STRUCTURAL BASIS FOR HISTONE AND PHOSPHOHISTONE BIN 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)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Q2C 2.25 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND COENZYME A RESIDUE HISTONE H4 PEPTIDE TETRAHYMENA THERMOPHILA TETRAHYMENA; GCN5; HISTONE H4; X-RAY STRUCTURE TRANSFERASE-STRUCTURAL PROTEIN COMPLEX
Ref.: STRUCTURAL BASIS FOR HISTONE AND PHOSPHOHISTONE BIN THE GCN5 HISTONE ACETYLTRANSFERASE MOL.CELL V. 12 461 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 33 families.
1 1Q2C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 1Q2C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 1Q2C - 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 : 1Q2C; Ligand: COA; Similar sites found with APoc: 172
This union binding pocket(no: 1) in the query (biounit: 1q2c.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3B6C SDN None
2 3F8K COA None
3 4KOT CE3 None
4 4DE3 DN8 None
5 1GXU 2HP None
6 5W8E SXZ None
7 5W8E ADE None
8 3QPB URA None
9 1NF8 BOG None
10 2ZFZ ARG None
11 4V1F BQ1 None
12 4WG0 CHD None
13 1KUV CA5 1.23457
14 1CJW COT 1.23457
15 2P4Y C03 1.23457
16 3FUR Z12 1.23457
17 1VMK GUN 1.23457
18 4XCP PLM 1.23457
19 2CNT COA 1.25
20 2YLD CMO 1.5748
21 1DTL BEP 1.86335
22 1TV5 N8E 2.0316
23 4QVB F42 2.04082
24 2VBQ BSJ 2.46914
25 4IA6 EIC 2.46914
26 5URY PAM 2.73973
27 2WSA 646 3.08642
28 2WSA MYA 3.08642
29 3KVY URA 3.08642
30 1OCU PIB 3.08642
31 1FX8 BOG 3.08642
32 2ZW5 COA 3.08642
33 4U00 ADP 3.08642
34 4PPF FLC 3.7037
35 5MU6 KFK 3.7037
36 5MU6 MYA 3.7037
37 4WBD CIT 3.7037
38 2HHP FLC 3.7037
39 1IYK MYA 3.7037
40 5V3Y 5V8 3.7037
41 1RRC ADP 3.7037
42 2J6S DTP 3.7037
43 4OKD GLC GLC GLC 3.7037
44 1QSM ACO 3.94737
45 1P0H COA 4.32099
46 1P0H ACO 4.32099
47 4C2X NHW 4.32099
48 1IID NHM 4.32099
49 6EVN PRO PRO GLY PRO ALA GLY PRO PRO GLY 4.32099
50 4TV1 36M 4.32099
51 3I6B KDO 4.32099
52 4LOC OXM 4.32099
53 2PRG BRL 4.54545
54 4AG9 COA 4.93827
55 3WR7 COA 4.93827
56 4JLZ UTP 4.93827
57 5EY0 GTP 4.93827
58 4RI1 ACO 5.55556
59 3KDU NKS 5.55556
60 5IM3 DTP 5.55556
61 1SBR VIB 5.55556
62 5CHR 4NC 5.83942
63 1TUK PGM 5.97015
64 1BOB ACO 6.17284
65 3TO7 COA 6.17284
66 1W55 GPP 6.79012
67 6BA2 7KM 6.79012
68 3L9R L9Q 6.79012
69 5FVJ ACO 7.40741
70 4B5P ACO 7.40741
71 4LSJ LSJ 7.40741
72 2VZZ SCA 7.40741
73 5AZC PGT 7.40741
74 1M2Z BOG 7.40741
75 4F06 PHB 7.40741
76 5N26 73M 8.02469
77 1N71 COA 8.02469
78 3GD8 GOL 8.02469
79 4EIL FOL 8.02469
80 4CRZ ACO 8.39161
81 3KO0 TFP 8.91089
82 2GBB CIT 8.97436
83 5Y02 HBX 9.34579
84 2IL4 COA 9.70874
85 6BR8 6OU 10.4938
86 6BR8 PGV 10.4938
87 3K9U ACO 10.6918
88 5LS7 ACO 10.7843
89 4KVX ACO 10.8974
90 2BHW NEX 11.7284
91 3RWP ABQ 11.7284
92 4LH7 1X8 11.7284
93 2YNE NHW 12.3457
94 2YNE YNE 12.3457
95 2YNC YNC 12.3457
96 1NU4 MLA 12.3711
97 5GK9 ACO 12.963
98 4UWJ MYA 12.963
99 4UWJ 7L5 12.963
100 5NTP 98E 12.963
101 2EVL GAL SPH EIC 12.963
102 4G86 BNT 13.5802
103 5M37 9SZ 13.5802
104 4NV0 MG7 13.5802
105 4YV5 SVR 13.9344
106 3ZJ0 ACO 14.1975
107 1TIQ COA 14.1975
108 2AWN ADP 15.4321
109 4R2I ANP 15.7895
110 1BO4 COA 16.0494
111 5LX9 OLB 16.0494
112 4OGQ 7PH 16.0494
113 4OGQ UMQ 16.0494
114 5LWY OLB 16.0494
115 2JDC CAO 16.4384
116 2B4D COA 16.6667
117 2B4B COA 16.6667
118 4QC6 30N 16.6667
119 3NB0 G6P 16.6667
120 1HBK MYR 16.8539
121 5C9J DAO 17.1717
122 1V0C ACO 17.284
123 1V0C KNC 17.284
124 4R57 ACO 17.284
125 2JEV NHQ 17.284
126 3KPE TM3 17.6471
127 3TE4 ACO 18.5185
128 2WOR 2AN 19
129 5HGZ ACO 19.1358
130 1WWZ ACO 20.1258
131 3SXN COA 20.9877
132 5YGE GLU 20.9877
133 5YGE ACO 20.9877
134 1C9K 5GP 21.0526
135 2WW2 SWA 21.0526
136 2BCG GER 22.2222
137 3ITJ CIT 22.2222
138 3R96 ACO 22.8395
139 3R96 AMP 22.8395
140 5HH0 COA 24.6914
141 5KF9 ACO 24.6914
142 5KF9 NAG 24.6914
143 5KF9 COA 24.6914
144 5XXS COA 25
145 4H6U ACO 25.3086
146 3X01 AMP 25.9259
147 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 26.3158
148 5K04 COA 26.3158
149 2D2F ADP 26.3158
150 4AVB ACO 26.3158
151 5YEE LAB 26.3158
152 5ZZA LAB 26.3158
153 4B1X LAB 26.3158
154 3D2M COA 26.5432
155 4PSW COA 31.5789
156 1I1D COA 31.5789
157 5OSW AE4 31.5789
158 1I1D 16G 31.5789
159 4BE9 7P9 31.5789
160 1TVP CBI 31.5789
161 3KMZ EQO 31.5789
162 2VWA PTY 33.6634
163 6G96 ACO 36.8421
164 2Q4V ACO 36.8421
165 1GNI OLA 36.8421
166 2OG2 MLI 36.8421
167 5TVJ 7LF 36.8421
168 5L2R MLA 36.8421
169 5X3R 7Y3 36.8421
170 5TVJ COA 36.8421
171 5OCA 9QZ 47.3684
172 3HRD NIO 47.3684
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