Receptor
PDB id Resolution Class Description Source Keywords
1CM0 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE PCAF/COENZYME-A COMPLEX HOMO SAPIENS P300/CBP ASSOCIATED FACTOR COENZYME A ACETYLTRANSFERASE COACTIVATOR SIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE HISTONE ACETYLTRANSFERASE DOMAIN OF THE HUMAN PCAF TRANSCRIPTIONAL REGULATOR BOUND TO COENZYME A. EMBO J. V. 18 3521 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA A:701;
B:700;
Valid;
Valid;
none;
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
1CM0 2.3 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE PCAF/COENZYME-A COMPLEX HOMO SAPIENS P300/CBP ASSOCIATED FACTOR COENZYME A ACETYLTRANSFERASE COACTIVATOR SIGNALING PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE HISTONE ACETYLTRANSFERASE DOMAIN OF THE HUMAN PCAF TRANSCRIPTIONAL REGULATOR BOUND TO COENZYME A. EMBO J. V. 18 3521 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 1CM0 - 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 30 families.
1 1CM0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1QSR - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 5H84 - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
4 1Z4R - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
6 4NSQ - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 1CM0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1QSR - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 5H84 - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
4 1Z4R - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 5H86 Ki = 5.6 uM BCO C25 H42 N7 O17 P3 S CCCC(=O)SC....
6 4NSQ - 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 : 1CM0; Ligand: COA; Similar sites found: 131
This union binding pocket(no: 1) in the query (biounit: 1cm0.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4U9W COA 0.0005371 0.49226 1.19048
2 1QF9 ALF 0.0314 0.40045 2.38095
3 1QF9 ADP 0.0314 0.40045 2.38095
4 1QF9 C5P 0.0314 0.40045 2.38095
5 1M4I COA 0.0001316 0.51866 2.97619
6 1M4I PAP 0.0001316 0.51866 2.97619
7 1M4I KAN 0.0001316 0.51866 2.97619
8 2IXE ATP 0.00304 0.43154 2.97619
9 1YRE COA 0.002598 0.42876 2.97619
10 1L2T ATP 0.007901 0.41556 2.97619
11 2QE4 JJ3 0.04563 0.40396 2.97619
12 4GOJ GNP 0.01325 0.40177 2.97619
13 5JPH COA 0.0000004694 0.60564 3.47222
14 1S7N COA 0.00001403 0.53753 3.57143
15 2F9L GDP 0.01542 0.4003 3.57143
16 5FVJ ACO 0.00000003183 0.67668 3.61446
17 2W83 GTP 0.01429 0.40186 3.63636
18 1P0H COA 0.00001262 0.59573 4.16667
19 1P0H ACO 0.00001315 0.59573 4.16667
20 2WSA 646 0.0005365 0.52215 4.16667
21 2WSA MYA 0.0005365 0.52215 4.16667
22 1E2K TMC 0.03129 0.40343 4.16667
23 2BIF SIN 0.03598 0.40305 4.16667
24 2BIF ANP 0.02398 0.40305 4.16667
25 5LAU AR6 0.01623 0.40229 4.16667
26 2PRG BRL 0.01042 0.40116 4.16667
27 2VBQ BSJ 0.0000037 0.59163 4.24242
28 1WWZ ACO 0.0000001949 0.64159 4.40252
29 1BOB ACO 0.0000006601 0.6069 4.7619
30 1S3G AP5 0.01953 0.41369 4.7619
31 1UKZ ADP 0.01455 0.41367 4.7619
32 3BW2 FMN 0.0211 0.40344 4.7619
33 4ZKD GDP 0.01708 0.40268 4.7619
34 1P18 7HP 0.01516 0.40221 4.7619
35 1P18 PRP 0.01516 0.40221 4.7619
36 1P72 ADP 0.02617 0.40005 4.7619
37 2ZPA ACO 0.0000004371 0.61267 5.35714
38 4C2X NHW 0.0001771 0.51617 5.35714
39 5G41 AP5 0.02496 0.41281 5.35714
40 5TIV A3P 0.02567 0.41048 5.35714
41 1ECC PCP 0.01204 0.40693 5.35714
42 3FB4 AP5 0.02708 0.40659 5.35714
43 2A5F GTP 0.01487 0.40261 5.35714
44 2Q4V ACO 0.0000009675 0.60391 5.95238
45 3R96 ACO 0.00007535 0.53057 5.95238
46 3R96 AMP 0.00007535 0.53057 5.95238
47 2YNE NHW 0.00079 0.51378 5.95238
48 2YNE YNE 0.00079 0.51378 5.95238
49 2YNC YNC 0.0001949 0.50893 5.95238
50 2ZW5 COA 0.0001429 0.49534 5.95238
51 4V0K GDP 0.01284 0.40561 5.95238
52 4AVB ACO 0.000005381 0.56643 6.54762
53 4QC6 30N 0.000007968 0.47644 6.54762
54 4RI1 ACO 0.0006061 0.46202 6.54762
55 4X8O AP5 0.02118 0.41643 6.54762
56 5DI3 GNP 0.01134 0.40492 6.54762
57 1JI0 ATP 0.002444 0.40081 6.54762
58 1KUV CA5 0.0000006079 0.62425 7.14286
59 1CJW COT 0.0000003692 0.62834 7.22892
60 1O3Y GTP 0.0129 0.40395 7.22892
61 1J2J GTP 0.01509 0.40074 7.22892
62 2J59 GTP 0.01541 0.40032 7.22892
63 3RLF ANP 0.006574 0.41767 7.36842
64 3TE4 ACO 0.00006737 0.51057 7.7381
65 5W8E ADE 0.009607 0.42247 7.7381
66 5W8E SXZ 0.01015 0.42247 7.7381
67 1JBW TMF 0.01532 0.41372 7.7381
68 5BYK OAQ 0.02132 0.41082 7.7381
69 5BYK A3P 0.02132 0.41082 7.7381
70 1TCO FK5 0.01243 0.40926 7.7381
71 2WJG GDP 0.01319 0.40011 7.7381
72 4KOT CE3 0.00005314 0.53942 8.02469
73 3F3E LEU 0.02234 0.40981 8.33333
74 5LXT GTP 0.0278 0.42583 8.39161
75 3K9U ACO 0.00002117 0.57832 8.80503
76 4UA3 COA 0.0000001015 0.63634 8.92857
77 5GK9 ACO 0.0000007594 0.61117 9.52381
78 5K04 COA 0.00001474 0.54138 9.52381
79 3PCR GTP 0.009884 0.40938 9.52381
80 5U3B 7TD 0.01836 0.40515 9.52381
81 3F8K COA 0.000009693 0.55217 10
82 4OIV XX9 0.006002 0.43918 10.119
83 1YQT ADP 0.0009981 0.40702 10.119
84 2QTV GNP 0.01057 0.40959 10.1796
85 4AG9 COA 0.000007021 0.52478 10.303
86 4B5P ACO 0.000001315 0.59984 10.7143
87 2RGX AP5 0.02042 0.41459 10.7143
88 4L2H AR6 AR6 0.024 0.40303 10.7143
89 4KVX ACO 0.0000006724 0.61139 10.8974
90 3SXN COA 0.0000003064 0.6171 11.3095
91 4UWJ MYA 0.002202 0.47999 11.3095
92 4UWJ 7L5 0.002202 0.47999 11.3095
93 4MKG AP5 0.0199 0.41328 11.3095
94 5JCA NDP 0.04131 0.4127 11.3095
95 1IID NHM 0.0007034 0.48645 11.9048
96 2R42 FPS 0.003031 0.42973 11.9048
97 5X40 ACP 0.007673 0.41453 11.9048
98 1M2O GNP 0.01648 0.40198 11.9048
99 2VZZ SCA 0.00001065 0.56052 13.0952
100 1ZIN AP5 0.01213 0.42399 13.0952
101 1TIQ COA 0.00000001493 0.66018 13.6905
102 4H6U ACO 0.0000004466 0.6095 13.6905
103 1IYK MYA 0.0002576 0.4973 13.6905
104 1GOJ ADP 0.008059 0.42489 13.6905
105 1I1D COA 0.0000001949 0.63174 14.2857
106 1I1D 16G 0.000003245 0.5891 14.2857
107 4PSW COA 0.000000467 0.59634 14.881
108 4NU0 AP5 0.02462 0.40671 14.881
109 4KAX GTP 0.01416 0.40041 14.9068
110 5HGZ ACO 0.00000002608 0.67551 15.4762
111 3TO7 COA 0.000001485 0.59278 15.4762
112 1N71 COA 0.0000004788 0.60525 16.6667
113 2JDC CAO 0.00000002199 0.68684 17.1233
114 1GHE ACO 0.000000141 0.63833 17.8571
115 4XPL ACO 0.003098 0.42527 18.4049
116 2VEZ G6P 0.000000182 0.64745 18.4524
117 2VEZ ACO 0.0000001639 0.64745 18.4524
118 2B4B COA 0.000001491 0.58247 18.4524
119 2B4D COA 0.00000191 0.5775 18.4524
120 2IL4 COA 0.00001501 0.52805 19.4175
121 2JEV NHQ 0.0001801 0.53577 19.6429
122 4MKF AP5 0.02612 0.4083 20.2381
123 1QSM ACO 0.000002535 0.58411 20.3947
124 3QF7 ANP 0.0171 0.40788 20.8333
125 2WPW ACO 0.00000005618 0.63803 22.619
126 2WPX ACO 0.00000007344 0.63628 22.619
127 2CNT COA 0.00000006663 0.65361 23.125
128 3D2M COA 0.0000002192 0.64139 23.2143
129 1BO4 COA 0.000001091 0.55317 26.7857
130 3ZJ0 ACO 0.0000001776 0.63624 27.381
131 4R3L COA 0.0001937 0.513 29.7619
Pocket No.: 2; Query (leader) PDB : 1CM0; Ligand: COA; Similar sites found: 26
This union binding pocket(no: 2) in the query (biounit: 1cm0.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5C2H 4PX 0.02532 0.40709 1.78571
2 4HIA FMN 0.02298 0.40614 1.78571
3 4PPF FLC 0.0001087 0.40343 2.38095
4 2IXB NAD 0.02012 0.40563 3.57143
5 2IXB A2G 0.02829 0.40563 3.57143
6 3GDN FAD 0.0387 0.4031 3.57143
7 3G9E RO7 0.02047 0.40754 4.16667
8 1NVU GTP 0.01894 0.40053 4.16667
9 1GQ2 NAP 0.01961 0.40376 4.7619
10 1DAK DPU 0.037 0.40157 4.7619
11 1FFU CDP 0.02223 0.41088 4.90798
12 3I6I NDP 0.0199 0.41328 6.54762
13 3O9Z NAD 0.03873 0.40467 6.54762
14 3O9Z AKG 0.03889 0.4038 6.54762
15 3EC1 GDP 0.002561 0.40257 6.54762
16 3W8X FAD 0.04361 0.40125 6.54762
17 5UWS GNP 0.0161 0.40528 7.7381
18 3C6K MTA 0.02575 0.40574 8.33333
19 3C6K SPD 0.02575 0.40574 8.33333
20 3GJX GTP 0.0174 0.40229 8.33333
21 4YRY NAD 0.03712 0.41071 9.52381
22 5L2J 6UL 0.03113 0.4198 10.2041
23 5L2J 70E 0.03275 0.4198 10.2041
24 1GPE FAD 0.04669 0.4005 11.3095
25 5N53 8NB 0.009503 0.41757 11.9048
26 2XAU ADP 0.006922 0.40508 13.0952
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