Receptor
PDB id Resolution Class Description Source Keywords
4NSQ 2.31 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF PCAF HOMO SAPIENS ACETYLTRANSFERASE COA BINDING TRANSFERASE
Ref.: DIMERIC STRUCTURE OF P300/CBP ASSOCIATED FACTOR. BMC STRUCT.BIOL. V. 14 2 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COA B:700;
A:700;
D:700;
C:700;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
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
4NSQ 2.31 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF PCAF HOMO SAPIENS ACETYLTRANSFERASE COA BINDING TRANSFERASE
Ref.: DIMERIC STRUCTURE OF P300/CBP ASSOCIATED FACTOR. BMC STRUCT.BIOL. V. 14 2 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 4NSQ - 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 : 4NSQ; Ligand: COA; Similar sites found: 96
This union binding pocket(no: 1) in the query (biounit: 4nsq.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1C1X HFA 0.00804 0.4103 None
2 3RV5 DXC 0.009223 0.40112 None
3 4U9W COA 0.000001 0.51102 1.05263
4 4PPF FLC 0.0001074 0.53165 2.10526
5 1IYK MYA 0.0001029 0.50538 2.10526
6 4R2I ANP 0.002739 0.44746 2.63158
7 2QE4 JJ3 0.02732 0.40927 2.63158
8 1YRE COA 0.004764 0.40895 2.63158
9 2CBZ ATP 0.002738 0.4533 3.15789
10 4X8D AVI 0.00316 0.44178 3.15789
11 4WZ6 ATP 0.01365 0.41509 3.15789
12 5HTX ADP 0.009556 0.41091 3.15789
13 2NCD ADP 0.02448 0.40111 3.15789
14 1S7N COA 0.00002921 0.51053 3.2967
15 5JPH COA 0.0000001086 0.61775 3.47222
16 5FVJ ACO 0.000000001725 0.57677 3.61446
17 1P0H ACO 0.000004586 0.6056 3.68421
18 1P0H COA 0.000004386 0.6056 3.68421
19 3N5C GDP 0.01478 0.40178 3.68421
20 2IXE ATP 0.009368 0.40161 3.68421
21 1ZIN AP5 0.02662 0.40071 3.68421
22 5CQG 55C 0.02217 0.40844 4.21053
23 1FFU CDP 0.02605 0.40115 4.21053
24 1WWZ ACO 0.0000001373 0.63181 4.40252
25 4UWJ 7L5 0.0009879 0.48894 4.6683
26 4UWJ MYA 0.0009879 0.48894 4.6683
27 2Q4V ACO 0.0000006534 0.59632 4.70588
28 2ZPA ACO 0.0000003225 0.60255 4.73684
29 4C2X NHW 0.0000656 0.52598 4.73684
30 2EVL GAL SPH EIC 0.02427 0.41255 4.73684
31 5V4R MGT 0.0333 0.40202 4.93827
32 1M4I COA 0.00001469 0.55257 5.26316
33 1M4I KAN 0.00001469 0.55257 5.26316
34 1M4I PAP 0.00001469 0.55257 5.26316
35 2YNE YNE 0.0004452 0.51719 5.26316
36 2YNE NHW 0.0004452 0.51719 5.26316
37 2YNC YNC 0.0001013 0.51167 5.26316
38 2ZW5 COA 0.00007533 0.49685 5.26316
39 4QC6 30N 0.000007406 0.49121 5.26316
40 2DPY ADP 0.00673 0.42771 5.26316
41 5E5U MLI 0.02475 0.41726 5.26316
42 3WDM ADN 0.01923 0.40233 5.26316
43 3R96 AMP 0.00004536 0.5295 5.31915
44 3R96 ACO 0.00004536 0.5295 5.31915
45 4AVB ACO 0.00002625 0.52161 5.78947
46 1JI0 ATP 0.006113 0.42982 5.78947
47 2XXP DSL 0.03091 0.41615 5.78947
48 3WYJ H78 0.03764 0.40949 5.78947
49 5XDR ADP 0.0102 0.40545 5.78947
50 3O9Z NAD 0.03123 0.40336 5.78947
51 4RI1 ACO 0.0002783 0.46733 5.91398
52 1KUV CA5 0.0000003431 0.62002 6.31579
53 3TE4 ACO 0.0001794 0.48003 6.84211
54 2WJG GDP 0.01449 0.4022 6.91489
55 1CJW COT 0.0000001944 0.62491 7.22892
56 3F3E LEU 0.02006 0.40563 7.36842
57 4UA3 COA 0.00000001682 0.61615 7.89474
58 3P3G 3P3 0.01083 0.40783 7.89474
59 3P3G UKW 0.01083 0.40783 7.89474
60 4KOT CE3 0.0002307 0.49751 8.02469
61 5K04 COA 0.000002881 0.50486 8.82353
62 4B5P ACO 0.00001262 0.54009 9
63 5JCA NDP 0.04262 0.40615 9.47368
64 3F8K COA 0.000002184 0.56794 10
65 1TV5 N8E 0.009294 0.43207 10
66 4PX9 ADP 0.01126 0.41178 10
67 4YMU ATP 0.01547 0.40496 10
68 5L2J 6UL 0.03747 0.40959 10.2041
69 5L2J 70E 0.04568 0.40634 10.2041
70 4AG9 COA 0.00000268 0.5182 10.303
71 1IID NHM 0.0002806 0.49596 10.5263
72 2R42 FPS 0.007352 0.40452 10.5263
73 4KVX ACO 0.0000005907 0.5983 10.8974
74 3SXN COA 0.0000002637 0.60366 11.0526
75 4H6U ACO 0.000004468 0.54911 11.5
76 2VZZ SCA 0.00001215 0.5447 11.5789
77 2VBQ BSJ 0.000003619 0.57796 12.7273
78 1TIQ COA 0.0000000363 0.61168 12.7778
79 1I1D COA 0.00000004361 0.64419 14.2857
80 1I1D 16G 0.000001192 0.59499 14.2857
81 1N71 COA 0.0000007995 0.57949 15.5556
82 2VEZ ACO 0.0000004495 0.61044 16.3158
83 2VEZ G6P 0.0000004994 0.61044 16.3158
84 1GHE ACO 0.0000006673 0.59104 16.9492
85 2JDC CAO 0.00000005085 0.65153 17.1233
86 2B4B COA 0.0000006139 0.58455 18.1287
87 2B4D COA 0.0000006598 0.58317 18.1287
88 4XPL ACO 0.0007073 0.44508 18.4049
89 2JEV NHQ 0.00006456 0.54732 18.9655
90 2IL4 COA 0.000004332 0.53202 19.4175
91 2WPW ACO 0.0000001925 0.59094 20
92 2WPX ACO 0.0000003681 0.58818 20
93 3D2M COA 0.00000002261 0.67006 20.5263
94 2CNT COA 0.0000003571 0.60322 23.75
95 3ZJ0 ACO 0.0000003995 0.60356 24.2105
96 1BO4 COA 0.0000001373 0.56005 26.7857
Pocket No.: 2; Query (leader) PDB : 4NSQ; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4nsq.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4NSQ; Ligand: COA; Similar sites found: 22
This union binding pocket(no: 3) in the query (biounit: 4nsq.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BW9 PPY 0.01015 0.4017 None
2 1S8F GDP 0.01357 0.40198 1.69492
3 4HIA FMN 0.01187 0.4133 1.70455
4 5UGW GSH 0.02319 0.4026 1.71429
5 3C3N FMN 0.01587 0.40842 2.63158
6 1JBW TMF 0.01826 0.40338 3.15789
7 1GOJ ADP 0.01107 0.41988 3.68421
8 2BIF ANP 0.01759 0.40303 3.68421
9 2BIF SIN 0.02713 0.40303 3.68421
10 4ZKD GDP 0.008679 0.40943 4.21053
11 1N62 MCN 0.01607 0.40922 4.21053
12 1S3G AP5 0.01819 0.40864 4.21053
13 1UKZ ADP 0.01824 0.40229 4.21053
14 2JFZ DGL 0.03917 0.40618 4.73684
15 1ECC PCP 0.009978 0.40365 4.73684
16 1Q0S SAH 0.01238 0.40094 5.01931
17 3FUR Z12 0.03196 0.40207 5.26316
18 1XTQ GDP 0.01028 0.40147 6.77966
19 2XMY CDK 0.03208 0.41243 6.84211
20 2RGX AP5 0.02716 0.40212 9.47368
21 1OVD FMN 0.01953 0.40518 13.1579
22 1OVD ORO 0.01953 0.40518 13.1579
Pocket No.: 4; Query (leader) PDB : 4NSQ; Ligand: COA; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4nsq.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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