Receptor
PDB id Resolution Class Description Source Keywords
4PSW 2.1 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF HISTONE ACETYLTRANSFERASE COMPLEX SACCHAROMYCES CEREVISIAE HAT WD40 HISTONE ACETYLTRANSFERASE ACCOA PHOSPHORYLATIONCYTOPLASMATIC TRANSFERASE
Ref.: HAT2P RECOGNIZES THE HISTONE H3 TAIL TO SPECIFY THE ACETYLATION OF THE NEWLY SYNTHESIZED H3/H4 HETERODI THE HAT1P/HAT2P COMPLEX GENES DEV. V. 28 1217 2014
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
4PSW 2.1 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF HISTONE ACETYLTRANSFERASE COMPLEX SACCHAROMYCES CEREVISIAE HAT WD40 HISTONE ACETYLTRANSFERASE ACCOA PHOSPHORYLATIONCYTOPLASMATIC TRANSFERASE
Ref.: HAT2P RECOGNIZES THE HISTONE H3 TAIL TO SPECIFY THE ACETYLATION OF THE NEWLY SYNTHESIZED H3/H4 HETERODI THE HAT1P/HAT2P COMPLEX GENES DEV. V. 28 1217 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 4PSW - 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 4PSW - 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 22 families.
1 4PSW - 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 : 4PSW; Ligand: COA; Similar sites found: 111
This union binding pocket(no: 1) in the query (biounit: 4psw.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OG2 MLI 0.001318 0.4372 2.50696
2 2NCD ADP 0.01657 0.40886 2.83912
3 3RC3 ANP 0.009111 0.4143 3.2419
4 1JI0 ATP 0.004737 0.43332 3.33333
5 3TK1 GDP 0.01609 0.40654 3.63636
6 3TE4 ACO 0.00001219 0.47992 3.72093
7 4NON GDP 0.01046 0.40701 3.84615
8 4C2X NHW 0.00002468 0.55224 4.10095
9 2AWN ADP 0.001037 0.47885 4.10095
10 4MKF AP5 0.01164 0.42228 4.60829
11 3SXN COA 0.00002438 0.47025 4.73186
12 1OXV ANP 0.01199 0.40843 4.73186
13 4UA3 COA 0.000007056 0.54435 5.15464
14 3B9Q MLI 0.003831 0.42075 5.29801
15 2ZW5 COA 0.0001252 0.44517 5.31561
16 2ZR9 DTP 0.00803 0.4125 5.36278
17 4B47 GDP 0.01203 0.40837 5.50964
18 1TIQ COA 0.000002077 0.56697 5.55556
19 5JPH COA 0.00001306 0.53229 5.55556
20 3D2M COA 0.000006463 0.444 5.67823
21 2YNE NHW 0.0001334 0.5494 5.99369
22 2YNE YNE 0.0001334 0.5494 5.99369
23 2YNC YNC 0.00003952 0.53672 5.99369
24 2JDC CAO 0.00007271 0.41661 6.16438
25 3B5J 12D 0.01397 0.40965 6.17284
26 4MKG AP5 0.02299 0.40687 6.91244
27 4B5P ACO 0.0000002592 0.62492 7
28 2WSA 646 0.00006933 0.5636 7.07763
29 2WSA MYA 0.00006933 0.5636 7.07763
30 4H6U ACO 0.0000002679 0.54357 7.5
31 4X1Z FUC GAL NDG 0.01439 0.42017 7.53012
32 1GXU 2HP 0.00008527 0.51183 7.69231
33 4KVX ACO 0.00001484 0.45476 7.69231
34 4U9W COA 0.003252 0.44927 7.72947
35 1G6H ADP 0.00271 0.45228 7.7821
36 3ZJ0 ACO 0.00002159 0.53156 7.89474
37 1YQT ADP 0.004598 0.43569 7.89474
38 3NHB ADP 0.009594 0.42118 7.89474
39 1IYK MYA 0.00002671 0.41567 7.89474
40 1SVI GDP 0.008746 0.41517 7.89474
41 4J0Q GDP 0.009276 0.41391 7.89474
42 1XP8 AGS 0.01098 0.41033 7.89474
43 2WPX ACO 0.00002412 0.51509 8.25959
44 2WPW ACO 0.00003083 0.50759 8.25959
45 1N71 COA 0.00001232 0.49064 8.88889
46 4AG9 COA 0.00003873 0.52285 9.09091
47 4YDS ATP 0.006449 0.42658 9.21053
48 2VEZ ACO 0.00001485 0.4335 9.47368
49 2VEZ G6P 0.00001623 0.42676 9.47368
50 5E5U MLI 0.01623 0.42317 9.54774
51 1P0H ACO 0.0000063 0.60535 9.74843
52 1P0H COA 0.000006034 0.60535 9.74843
53 1PUA COA 0.0000001992 0.57453 9.81595
54 1QSN COA 0.0000004024 0.56219 9.87654
55 1Q2D COA 0.000001144 0.55693 9.87654
56 1QSR ACO 0.0000002358 0.51911 9.87654
57 3PQC GDP 0.006384 0.4268 10.2564
58 4XPL ACO 0.001163 0.43034 10.4294
59 2ZPA ACO 0.000001029 0.58749 10.5263
60 1YRE COA 0.003363 0.41076 10.5263
61 1F6B GDP 0.01154 0.40094 10.5263
62 2WJG GDP 0.009885 0.40819 10.6383
63 5W8E SXZ 0.0006832 0.47473 10.8597
64 5W8E ADE 0.0007657 0.47101 10.8597
65 1M2O GNP 0.01496 0.40051 12.1053
66 4KFU ACP 0.01032 0.4194 12.2642
67 4QC6 30N 0.00000464 0.49035 12.8492
68 3F8K COA 0.0000005123 0.51433 13.125
69 1M4I COA 0.0001515 0.5101 13.1579
70 1M4I PAP 0.0001515 0.5101 13.1579
71 4PPF FLC 0.0005427 0.49126 13.1579
72 2Q4V ACO 0.000002026 0.4789 13.1579
73 4R2I ANP 0.004632 0.43381 13.1579
74 4WZ6 ATP 0.0156 0.41026 13.1579
75 3A4M ADP 0.01995 0.40181 13.1579
76 1WWZ ACO 0.0000005996 0.47752 13.8365
77 2IL4 COA 0.00000659 0.53726 14.5631
78 1CM0 COA 0.000000467 0.59634 14.881
79 1RL4 BL5 0.006366 0.41623 15.4255
80 1CJW COT 0.0000005745 0.61108 15.7895
81 1GHE ACO 0.00005363 0.51129 15.7895
82 4AVB ACO 0.000001055 0.4958 15.7895
83 1I1D COA 0.000002252 0.49575 15.7895
84 1KUV CA5 0.0000004808 0.46378 15.7895
85 1I1D 16G 0.00000246 0.44335 15.7895
86 2X7I CIT 0.01356 0.40161 15.7895
87 1S7N COA 0.00001284 0.49584 16.4835
88 3R96 AMP 0.00008294 0.52268 16.4894
89 3R96 ACO 0.00008294 0.52268 16.4894
90 1BO4 COA 0.00001661 0.54035 16.6667
91 2FT0 ACO 0.006396 0.40495 17.0213
92 4R3L COA 0.001021 0.47259 17.341
93 2CNT COA 0.0000002759 0.61624 18.125
94 2B4D COA 0.000003762 0.55668 18.4211
95 2B4B COA 0.000004108 0.51014 18.4211
96 2D2F ADP 0.0005534 0.48131 18.4211
97 2CBZ ATP 0.00131 0.4674 18.4211
98 1JJ7 ADP 0.002261 0.45546 18.4211
99 4AG5 ADP 0.01979 0.40473 18.4211
100 4UWJ 7L5 0.0007482 0.49956 21.0526
101 4UWJ MYA 0.0007482 0.49956 21.0526
102 5K04 COA 0.00000829 0.4839 23.6842
103 2VZZ SCA 0.000004174 0.44967 23.6842
104 2W58 ADP 0.007015 0.43297 23.6842
105 1OVD FMN 0.01591 0.41268 23.6842
106 3FB4 AP5 0.02529 0.40484 23.6842
107 3CNL GNP 0.009763 0.41282 26.3158
108 1SKQ GDP 0.008693 0.4153 28.9474
109 1Q2C COA 0.000001814 0.50433 31.5789
110 3WY9 GDP 0.01559 0.40283 31.5789
111 5FVJ ACO 0.000006155 0.45566 39.4737
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