Receptor
PDB id Resolution Class Description Source Keywords
1QSN 2.2 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND COENZYME A AND HISTONE H3 PEPTIDE TETRAHYMENA THERMOPHILA HISTONE ACETYLTRANSFERASE GCN5-RELATED N-ACETYLTRANSFERASECOA-BINDING PROTEIN TERNARY COMPLEX
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
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
1QSN 2.2 Å EC: 2.3.1.- CRYSTAL STRUCTURE OF TETRAHYMENA GCN5 WITH BOUND COENZYME A AND HISTONE H3 PEPTIDE TETRAHYMENA THERMOPHILA HISTONE ACETYLTRANSFERASE GCN5-RELATED N-ACETYLTRANSFERASECOA-BINDING PROTEIN TERNARY COMPLEX
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 28 families.
1 1QSN - 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 25 families.
1 1QSN - 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 166 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: 197
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 CAO 0.871795 0.965909
7 AMX 0.871795 0.988235
8 30N 0.871795 0.913979
9 CMX 0.864407 0.976744
10 SCO 0.864407 0.976744
11 FAM 0.857143 0.954545
12 ACO 0.857143 0.965909
13 FCX 0.857143 0.94382
14 HAX 0.85 0.954545
15 3KK 0.842975 0.977012
16 FYN 0.842975 1
17 CA6 0.836066 0.885417
18 SOP 0.836066 0.977012
19 MCD 0.836066 0.954545
20 COK 0.836066 0.977012
21 OXK 0.836066 0.977012
22 NMX 0.829268 0.903226
23 CO6 0.829268 0.977012
24 CMC 0.829268 0.977012
25 1VU 0.829268 0.965909
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 BCO 0.816 0.977012
31 3HC 0.816 0.988372
32 1HE 0.816 0.955056
33 MLC 0.816 0.977012
34 A1S 0.816 0.977012
35 IVC 0.816 0.988372
36 COD 0.810345 0.988235
37 CAA 0.809524 0.988372
38 COO 0.809524 0.977012
39 MCA 0.809524 0.965909
40 YE1 0.809524 0.965517
41 SCA 0.80315 0.977012
42 MC4 0.80315 0.923913
43 IRC 0.796875 0.988372
44 3CP 0.796875 0.977012
45 CA8 0.796875 0.885417
46 BYC 0.796875 0.977012
47 COW 0.796875 0.965909
48 2KQ 0.796875 0.955056
49 COF 0.796875 0.955056
50 HGG 0.796875 0.977012
51 1GZ 0.796875 0.965909
52 4CA 0.790698 0.965909
53 FAQ 0.790698 0.977012
54 BCA 0.790698 0.965909
55 GRA 0.784615 0.977012
56 HXC 0.784615 0.955056
57 1CV 0.781955 0.977012
58 TGC 0.778626 0.965909
59 1CZ 0.772727 0.965909
60 CO8 0.772727 0.955056
61 S0N 0.772727 0.954545
62 2NE 0.772727 0.955056
63 CIC 0.772727 0.977012
64 0FQ 0.766917 0.977012
65 ST9 0.766917 0.955056
66 4CO 0.766917 0.965909
67 UCC 0.766917 0.955056
68 MFK 0.766917 0.955056
69 DCC 0.766917 0.955056
70 MYA 0.766917 0.955056
71 5F9 0.766917 0.955056
72 01A 0.761194 0.934066
73 0ET 0.761194 0.955056
74 CS8 0.755556 0.944444
75 WCA 0.755556 0.955056
76 4KX 0.75 0.944444
77 UOQ 0.75 0.955056
78 NHW 0.75 0.955056
79 HDC 0.75 0.955056
80 NHM 0.75 0.955056
81 HFQ 0.744526 0.955056
82 MRS 0.744526 0.955056
83 MRR 0.744526 0.955056
84 DAK 0.73913 0.944444
85 YNC 0.73913 0.965909
86 8Z2 0.733813 0.944444
87 NHQ 0.723404 0.988372
88 1HA 0.713287 0.955056
89 01K 0.708333 0.977012
90 COT 0.703448 0.977012
91 CCQ 0.695652 0.934066
92 CA3 0.693878 0.977012
93 CA5 0.671053 0.934066
94 UCA 0.666667 0.955056
95 93P 0.666667 0.965909
96 CO7 0.664234 0.977012
97 93M 0.64557 0.965909
98 OXT 0.634146 0.913979
99 5TW 0.607143 0.913979
100 4BN 0.607143 0.913979
101 PAP 0.603604 0.811765
102 JBT 0.598837 0.894737
103 BSJ 0.592814 0.944444
104 HMG 0.581081 0.943182
105 COA MYR 0.573333 0.922222
106 PLM COA 0.573333 0.922222
107 COA PLM 0.573333 0.922222
108 A3P 0.54955 0.8
109 PPS 0.547009 0.752688
110 0WD 0.521739 0.788889
111 RFC 0.490683 0.955056
112 SFC 0.490683 0.955056
113 191 0.490196 0.865979
114 3AM 0.482143 0.788235
115 PTJ 0.48062 0.872093
116 ACE SER ASP ALY THR NH2 COA 0.478261 0.932584
117 4PS 0.477477 0.682353
118 A22 0.468254 0.813953
119 A2D 0.465517 0.802326
120 PUA 0.462585 0.820225
121 PAJ 0.460938 0.883721
122 AGS 0.459016 0.806818
123 SAP 0.459016 0.806818
124 ATR 0.459016 0.8
125 3OD 0.458015 0.825581
126 ADP 0.453782 0.823529
127 A2R 0.448819 0.813953
128 BA3 0.445378 0.802326
129 NA7 0.442748 0.858824
130 OAD 0.442748 0.825581
131 ATP 0.442623 0.823529
132 AP5 0.441667 0.802326
133 B4P 0.441667 0.802326
134 APR 0.439024 0.802326
135 5FA 0.439024 0.823529
136 2A5 0.439024 0.847059
137 AQP 0.439024 0.823529
138 AR6 0.439024 0.802326
139 AN2 0.438017 0.813953
140 48N 0.435714 0.808989
141 M33 0.434426 0.813953
142 SRP 0.429688 0.837209
143 ANP 0.428571 0.804598
144 ADQ 0.427481 0.804598
145 YLB 0.426573 0.908046
146 YLP 0.425532 0.886364
147 5AL 0.425197 0.813953
148 7D3 0.425 0.793103
149 AD9 0.424 0.804598
150 APU 0.423611 0.786517
151 7D4 0.422764 0.793103
152 CA0 0.422764 0.804598
153 25L 0.422222 0.813953
154 ATF 0.421875 0.795455
155 NJP 0.421769 0.806818
156 A2P 0.421488 0.788235
157 A A A 0.421053 0.813953
158 8QN 0.419847 0.813953
159 PNS 0.419643 0.682353
160 ACP 0.419355 0.825581
161 NDP 0.417808 0.788889
162 ACQ 0.417323 0.825581
163 A1R 0.416667 0.882353
164 ATP A A A 0.416058 0.770115
165 A 0.415254 0.8
166 AMP 0.415254 0.8
167 FYA 0.414815 0.813953
168 1ZZ 0.414815 0.842697
169 TXA 0.414815 0.816092
170 NB8 0.414815 0.808989
171 AHX 0.413534 0.829545
172 DLL 0.413534 0.793103
173 00A 0.413534 0.758242
174 PAX 0.412903 0.793478
175 OMR 0.409722 0.853933
176 25A 0.409091 0.802326
177 OOB 0.409091 0.793103
178 NPW 0.408163 0.822222
179 WAQ 0.407407 0.860465
180 A A 0.407407 0.781609
181 TAT 0.40625 0.816092
182 4AD 0.406015 0.827586
183 AMO 0.406015 0.837209
184 YAP 0.405797 0.806818
185 FA5 0.405797 0.816092
186 TXP 0.405405 0.829545
187 ABM 0.404959 0.781609
188 PRX 0.404762 0.825581
189 ME8 0.404412 0.842697
190 BIS 0.404412 0.818182
191 AFH 0.404255 0.78022
192 J7V 0.403846 0.778947
193 NAI 0.402778 0.777778
194 ODP 0.402685 0.78022
195 ADX 0.4 0.752688
196 SRA 0.4 0.784091
197 AU1 0.4 0.804598
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QSN; Ligand: COA; Similar sites found: 77
This union binding pocket(no: 1) in the query (biounit: 1qsn.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3F8K COA 0.000005627 0.54313 None
2 4KOT CE3 0.00009816 0.50986 None
3 1GXU 2HP 0.0000847 0.49964 None
4 5W8E SXZ 0.0007689 0.46336 None
5 5W8E ADE 0.0008147 0.46085 None
6 1KUV CA5 0.0000000572 0.64778 1.23457
7 1CJW COT 0.00000004076 0.64754 1.23457
8 2CNT COA 0.000001598 0.56714 1.25
9 2Q4V ACO 0.000002751 0.56137 1.85185
10 1U72 NDP 0.0165 0.41775 1.85185
11 2WJG GDP 0.01909 0.40225 1.85185
12 4CM4 4NR 0.03038 0.40038 1.85185
13 2VBQ BSJ 0.00003126 0.40355 2.46914
14 2WSA MYA 0.00005793 0.55657 3.08642
15 2WSA 646 0.00005793 0.55657 3.08642
16 2ZW5 COA 0.000093 0.48755 3.08642
17 2CBZ ATP 0.003446 0.44938 3.08642
18 4MDB RLT 0.02658 0.4073 3.08642
19 1JI0 ATP 0.005823 0.43287 3.7037
20 1IYK MYA 0.0000358 0.4206 3.7037
21 4C2Z MYA 0.00002675 0.40175 3.7037
22 1QSM ACO 0.00000557 0.47607 3.94737
23 1P0H COA 0.00001158 0.57849 4.32099
24 1P0H ACO 0.00001209 0.57849 4.32099
25 4C2X NHW 0.00001538 0.54999 4.32099
26 1IID NHM 0.00004469 0.52839 4.32099
27 2PZM UDP 0.02291 0.40536 4.32099
28 2PZM NAD 0.02291 0.40536 4.32099
29 4AG9 COA 0.000007625 0.48481 4.93827
30 1JJ7 ADP 0.002193 0.46263 4.93827
31 4AVB ACO 0.00006878 0.4466 4.93827
32 5XDT MB3 0.01264 0.40768 4.93827
33 3NHB ADP 0.007993 0.4293 5.55556
34 4RI1 ACO 0.006384 0.40375 5.55556
35 3TO7 COA 0.0000002397 0.6059 6.17284
36 1BOB ACO 0.0000002588 0.54021 6.17284
37 2WW2 SWA 0.005738 0.42412 6.79012
38 3PQC GDP 0.0165 0.40979 6.79012
39 5FVJ ACO 0.0000006834 0.5905 7.40741
40 4B5P ACO 0.000003986 0.55637 7.40741
41 5K04 COA 0.00001043 0.52906 7.40741
42 2VZZ SCA 0.0000141 0.44399 7.40741
43 3N5C GDP 0.01485 0.40355 7.40741
44 1N71 COA 0.00004374 0.49726 8.02469
45 2DPY ADP 0.01271 0.41559 8.02469
46 4AG5 ADP 0.02011 0.40755 9.25926
47 2IL4 COA 0.00001373 0.52872 9.70874
48 4PSW COA 0.0000004024 0.56219 9.87654
49 4J0Q GDP 0.02094 0.40025 10.4938
50 4KVX ACO 0.00000796 0.5409 10.8974
51 2VEZ G6P 0.000005186 0.55719 12.3457
52 2VEZ ACO 0.000004916 0.55632 12.3457
53 2YNE NHW 0.0001033 0.54458 12.3457
54 2YNE YNE 0.0001033 0.54458 12.3457
55 2YNC YNC 0.00002115 0.53778 12.3457
56 5GK9 ACO 0.0000003489 0.60351 12.963
57 4UWJ 7L5 0.0003138 0.50913 12.963
58 4UWJ MYA 0.0003138 0.50913 12.963
59 2NCD ADP 0.01843 0.41002 12.963
60 3ZJ0 ACO 0.0000143 0.52751 14.1975
61 1TIQ COA 0.000005281 0.50771 14.1975
62 1I1D COA 0.0000005632 0.58703 14.2857
63 1I1D 16G 0.000003541 0.56654 14.2857
64 1BO4 COA 0.0000003751 0.62518 16.0494
65 2JDC CAO 0.00003196 0.43707 16.4384
66 2B4B COA 0.000003187 0.53188 16.6667
67 2B4D COA 0.00001057 0.52391 16.6667
68 4QC6 30N 0.000009933 0.49185 16.6667
69 3TE4 ACO 0.0002753 0.46696 18.5185
70 5HGZ ACO 0.000001667 0.56872 19.1358
71 3B9Q MLI 0.003118 0.43456 19.1358
72 1WWZ ACO 0.0000004343 0.60153 20.1258
73 3SXN COA 0.000006349 0.53602 20.9877
74 3R96 ACO 0.0002049 0.49375 22.8395
75 3R96 AMP 0.0002049 0.49375 22.8395
76 4H6U ACO 0.000002436 0.55409 25.3086
77 3D2M COA 0.0000002954 0.61124 26.5432
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