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Receptor
PDB id Resolution Class Description Source Keywords
1Q2D 2.25 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND COENZYME A AND A 19-RESIDUE P53 PEPTIDE TETRAHYMENA THERMOPHILA TETRAHYMENA; GCN5; HISTONE H4; X-RAY STRUCTURE TRANSFERASE/STRUCTURAL PROTEIN COMPLEX
Ref.: MOLECULAR BASIS FOR GCN5/PCAF HISTONE ACETYLTRANSFERASE SELECTIVITY FOR HISTONE AND NONHISTONE SUBSTRATES BIOCHEMISTRY V. 42 14366 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
1Q2D 2.25 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND COENZYME A AND A 19-RESIDUE P53 PEPTIDE TETRAHYMENA THERMOPHILA TETRAHYMENA; GCN5; HISTONE H4; X-RAY STRUCTURE TRANSFERASE/STRUCTURAL PROTEIN COMPLEX
Ref.: MOLECULAR BASIS FOR GCN5/PCAF HISTONE ACETYLTRANSFERASE SELECTIVITY FOR HISTONE AND NONHISTONE SUBSTRATES BIOCHEMISTRY V. 42 14366 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 1Q2D - 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 1Q2D - 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 1Q2D - 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 : 1Q2D; Ligand: COA; Similar sites found with APoc: 167
This union binding pocket(no: 1) in the query (biounit: 1q2d.bio1) has 20 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 2X77 GDP None
9 5M04 GDP None
10 4WOP CTP None
11 1CJW COT 1.23457
12 1KUV CA5 1.23457
13 2CNT COA 1.25
14 2Q4V ACO 1.85185
15 3B5J 12D 1.85185
16 3BMQ AX5 1.85185
17 1U72 NDP 1.85185
18 1U72 MTX 1.85185
19 1FZQ GDP 1.85185
20 4L9Z OXL 1.85185
21 3BMO AX4 1.85185
22 2VBQ BSJ 2.46914
23 2PZE ATP 2.46914
24 2WSA 646 3.08642
25 2WSA MYA 3.08642
26 2ZW5 COA 3.08642
27 4U00 ADP 3.08642
28 4R2I ANP 3.08642
29 2CBZ ATP 3.08642
30 4KFU ACP 3.08642
31 1JJV ATP 3.08642
32 3TK1 GDP 3.08642
33 4PPF FLC 3.7037
34 5MU6 KFK 3.7037
35 5MU6 MYA 3.7037
36 1RRC ADP 3.7037
37 5GVR LMR 3.7037
38 1JI0 ATP 3.7037
39 2CDN ADP 3.7037
40 5BYK OAQ 3.7037
41 5BYK A3P 3.7037
42 1IYK MYA 3.7037
43 1QSM ACO 3.94737
44 5TVJ COA 4.32099
45 1P0H ACO 4.32099
46 1P0H COA 4.32099
47 5TVJ 7LF 4.32099
48 4C2X NHW 4.32099
49 1IID NHM 4.32099
50 2D2F ADP 4.32099
51 1YQT ADP 4.32099
52 5YV5 ADP 4.32099
53 3WR7 COA 4.93827
54 4AVB ACO 4.93827
55 4AG9 COA 4.93827
56 1JJ7 ADP 4.93827
57 3W5J GDP 4.93827
58 2WHP HI6 4.93827
59 4WOH 4NP 4.93827
60 4JLZ UTP 4.93827
61 1R0X ATP 4.93827
62 5XDT MB3 4.93827
63 1OXV ANP 4.93827
64 1XP8 AGS 5.55556
65 4RI1 ACO 5.55556
66 3NHB ADP 5.55556
67 5TSH ADP 5.55556
68 4XPL ACO 5.55556
69 4UTG ANP 5.55556
70 4WGF HX2 5.55556
71 3LN9 FLC 5.7554
72 3TO7 COA 6.17284
73 1BOB ACO 6.17284
74 1G6H ADP 6.17284
75 5NM7 GLY 6.17284
76 4IHQ ADP 6.17284
77 5ZXD ATP 6.17284
78 6BA2 7KM 6.79012
79 6G96 ACO 6.79012
80 2OG2 MLI 6.79012
81 1IZC PYR 6.79012
82 5UIV ADP 6.79012
83 2VVG ADP 6.79012
84 2WW2 SWA 6.79012
85 3LRE ADP 6.79012
86 3H4S ADP 6.79012
87 3PQC GDP 6.79012
88 4FRZ ADP 6.79012
89 5FVJ ACO 7.40741
90 2VZZ SCA 7.40741
91 5K04 COA 7.40741
92 4B5P ACO 7.40741
93 2W58 ADP 7.40741
94 1U0J ADP 7.40741
95 2CHT TSA 7.87402
96 1N71 COA 8.02469
97 3GD8 GOL 8.02469
98 3EC1 GDP 8.02469
99 2DPY ADP 8.02469
100 4V0K GDP 8.02469
101 4CRZ ACO 8.39161
102 4NTO 1PW 8.64198
103 1T5C ADP 8.64198
104 4YJ1 ADP 8.64198
105 4AG5 ADP 9.25926
106 2IL4 COA 9.70874
107 4PSW COA 9.87654
108 5XFV FMN 9.87654
109 1XMV ADP 10.4938
110 3K9U ACO 10.6918
111 5LS7 ACO 10.7843
112 4KVX ACO 10.8974
113 3C3N FMN 11.1111
114 3ZIA ADP 11.1111
115 2YNE YNE 12.3457
116 2YNE NHW 12.3457
117 2YNC YNC 12.3457
118 1B0U ATP 12.3457
119 5GK9 ACO 12.963
120 4UWJ 7L5 12.963
121 4UWJ MYA 12.963
122 2NCD ADP 12.963
123 3ZJ0 ACO 14.1975
124 1TIQ COA 14.1975
125 1I1D COA 14.2857
126 1I1D 16G 14.2857
127 5BU2 ADP 14.8148
128 2AWN ADP 15.4321
129 1BO4 COA 16.0494
130 4YMU ATP 16.0494
131 2JDC CAO 16.4384
132 2B4B COA 16.6667
133 2B4D COA 16.6667
134 4QC6 30N 16.6667
135 4WZ6 ATP 16.6667
136 5WL1 D3D 17.1717
137 5WL1 CUY 17.1717
138 1V0C ACO 17.284
139 1V0C KNC 17.284
140 2JEV NHQ 17.284
141 4R57 ACO 17.284
142 3TE4 ACO 18.5185
143 5HGZ ACO 19.1358
144 3B9Q MLI 19.1358
145 1WWZ ACO 20.1258
146 3SXN COA 20.9877
147 5YGE ACO 20.9877
148 5YGE GLU 20.9877
149 5E5U MLI 21.0526
150 6C0B MLI 21.0526
151 3R96 ACO 22.8395
152 3R96 AMP 22.8395
153 5HH0 COA 24.6914
154 5KF9 ACO 24.6914
155 5KF9 NAG 24.6914
156 5KF9 COA 24.6914
157 5XXS COA 25
158 4H6U ACO 25.3086
159 5U32 GDP 26.3158
160 5XDR ADP 26.3158
161 3D2M COA 26.5432
162 2GKS ADP 31.5789
163 3RC3 ANP 31.5789
164 2XAU ADP 31.5789
165 2Y65 ADP 35
166 2ZR9 DTP 36.8421
167 1RE0 GDP 36.8421
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