Receptor
PDB id Resolution Class Description Source Keywords
1QSM 2.4 Å EC: 2.3.1.48 HISTONE ACETYLTRANSFERASE HPA2 FROM SACCHAROMYCES CEREVISIAE COMPLEX WITH ACETYL COENZYME A SACCHAROMYCES CEREVISIAE PROTEIN-ACETYL COENZYME A COMPLEX ACETYLTRANSFERASE TRANSF
Ref.: CRYSTAL STRUCTURE OF THE HISTONE ACETYLTRANSFERASE TETRAMERIC MEMBER OF THE GCN5-RELATED N-ACETYLTRANS SUPERFAMILY. J.MOL.BIOL. V. 294 1311 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:1200;
B:1201;
C:1202;
D:1203;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QSM 2.4 Å EC: 2.3.1.48 HISTONE ACETYLTRANSFERASE HPA2 FROM SACCHAROMYCES CEREVISIAE COMPLEX WITH ACETYL COENZYME A SACCHAROMYCES CEREVISIAE PROTEIN-ACETYL COENZYME A COMPLEX ACETYLTRANSFERASE TRANSF
Ref.: CRYSTAL STRUCTURE OF THE HISTONE ACETYLTRANSFERASE TETRAMERIC MEMBER OF THE GCN5-RELATED N-ACETYLTRANS SUPERFAMILY. J.MOL.BIOL. V. 294 1311 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1QSM - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
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 1QSM - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
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 1QSM - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 170
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 COS 0.898305 0.944444
4 CAO 0.898305 0.934066
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 1VU 0.885246 0.977528
9 CO6 0.885246 0.988636
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 IVC 0.870968 0.977273
13 1HE 0.870968 0.966667
14 MLC 0.870968 0.966292
15 BCO 0.870968 0.966292
16 3HC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 COO 0.864 0.966292
19 MCA 0.864 0.977528
20 COK 0.861789 0.944444
21 0T1 0.857143 0.94382
22 SCA 0.857143 0.966292
23 COA 0.857143 0.965909
24 DCA 0.855932 0.94382
25 CMC 0.854839 0.944444
26 30N 0.85124 0.885417
27 HGG 0.850394 0.966292
28 IRC 0.850394 0.977273
29 BYC 0.850394 0.966292
30 COW 0.850394 0.955556
31 1GZ 0.850394 0.955556
32 BCA 0.84375 0.955556
33 FAQ 0.84375 0.966292
34 2CP 0.84252 0.955556
35 A1S 0.84127 0.966292
36 ETB 0.840336 0.932584
37 GRA 0.837209 0.966292
38 HXC 0.837209 0.988764
39 AMX 0.836066 0.954545
40 TGC 0.830769 0.955556
41 SCO 0.829268 0.94382
42 CMX 0.829268 0.94382
43 1CZ 0.824427 0.955556
44 CO8 0.824427 0.988764
45 2NE 0.824427 0.945055
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 2KQ 0.821705 0.988764
49 COF 0.821705 0.923913
50 3CP 0.821705 0.944444
51 UCC 0.818182 0.988764
52 ST9 0.818182 0.988764
53 DCC 0.818182 0.988764
54 MFK 0.818182 0.988764
55 5F9 0.818182 0.988764
56 MYA 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 WCA 0.80597 0.945055
60 CS8 0.80597 0.977778
61 SCD 0.804688 0.94382
62 CA6 0.80315 0.896907
63 MCD 0.80315 0.966292
64 4KX 0.8 0.934783
65 HDC 0.8 0.988764
66 CIC 0.796992 0.944444
67 NMX 0.796875 0.875
68 MRS 0.794118 0.988764
69 MRR 0.794118 0.988764
70 4CO 0.791045 0.934066
71 0FQ 0.791045 0.944444
72 CAJ 0.790698 0.944444
73 YNC 0.788321 0.955556
74 DAK 0.788321 0.934783
75 01A 0.785185 0.904255
76 0ET 0.785185 0.966667
77 8Z2 0.782609 0.977778
78 HFQ 0.781022 0.923913
79 1CV 0.779412 0.966292
80 YE1 0.778626 0.933333
81 NHM 0.773723 0.966667
82 NHW 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 CA8 0.766917 0.877551
85 1HA 0.760563 0.945055
86 NHQ 0.746479 0.955056
87 S0N 0.744526 0.923077
88 CCQ 0.744526 0.945652
89 01K 0.743056 0.966292
90 COT 0.737931 0.944444
91 CA3 0.727891 0.944444
92 UCA 0.721854 0.988764
93 CO7 0.713235 0.966292
94 CA5 0.703947 0.904255
95 93P 0.699346 0.934066
96 COD 0.692913 0.954545
97 93M 0.666667 0.934066
98 4BN 0.656627 0.946237
99 5TW 0.656627 0.946237
100 OXT 0.634731 0.946237
101 HMG 0.62585 0.933333
102 PLM COA 0.61745 0.955556
103 COA MYR 0.61745 0.955556
104 COA PLM 0.61745 0.955556
105 JBT 0.609195 0.926316
106 BSJ 0.594118 0.913979
107 PAP 0.577586 0.784091
108 PPS 0.53719 0.729167
109 191 0.532895 0.877551
110 RFC 0.53125 0.966667
111 SFC 0.53125 0.966667
112 A3P 0.525862 0.772727
113 ACE SER ASP ALY THR NH2 COA 0.505435 0.923077
114 0WD 0.503497 0.763441
115 PTJ 0.462687 0.842697
116 3AM 0.461538 0.761364
117 3OD 0.451852 0.797753
118 A22 0.450382 0.786517
119 PUA 0.447368 0.793478
120 A2D 0.446281 0.775281
121 PAJ 0.443609 0.853933
122 ATR 0.440945 0.772727
123 AGS 0.440945 0.8
124 SAP 0.440945 0.8
125 OAD 0.437037 0.797753
126 ADP 0.435484 0.795455
127 A2R 0.431818 0.786517
128 BA3 0.427419 0.775281
129 NA7 0.426471 0.829545
130 ATP 0.425197 0.795455
131 AP5 0.424 0.775281
132 B4P 0.424 0.775281
133 ADQ 0.422222 0.777778
134 5FA 0.421875 0.795455
135 AR6 0.421875 0.775281
136 APR 0.421875 0.775281
137 AQP 0.421875 0.795455
138 2A5 0.421875 0.818182
139 48N 0.42069 0.802198
140 AN2 0.420635 0.786517
141 FYA 0.42029 0.786517
142 M33 0.417323 0.786517
143 SRP 0.413534 0.808989
144 ANP 0.412214 0.777778
145 YLB 0.412162 0.877778
146 FA5 0.411348 0.788889
147 YLP 0.410959 0.877778
148 ME8 0.410072 0.835165
149 APU 0.409396 0.76087
150 5AL 0.409091 0.786517
151 7D3 0.408 0.766667
152 NJP 0.407895 0.78022
153 AD9 0.407692 0.777778
154 25L 0.407143 0.786517
155 7D4 0.40625 0.766667
156 CA0 0.40625 0.777778
157 ATF 0.406015 0.769231
158 A A A 0.405797 0.786517
159 A2P 0.404762 0.761364
160 8QN 0.404412 0.786517
161 LAQ 0.40411 0.815217
162 NDP 0.403974 0.763441
163 ACP 0.403101 0.797753
164 ACQ 0.401515 0.797753
165 YAP 0.401408 0.78022
166 ATP A A A 0.401408 0.744444
167 1ZZ 0.4 0.855556
168 PAX 0.4 0.768421
169 TXA 0.4 0.788889
170 NB8 0.4 0.782609
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QSM; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1qsm.bio3) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1QSM; Ligand: ACO; Similar sites found: 96
This union binding pocket(no: 2) in the query (biounit: 1qsm.bio3) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FVJ ACO 0.00000001281 0.60848 None
2 2WPW ACO 0.0000001618 0.632 1.31579
3 2WPX ACO 0.0000001099 0.53276 1.31579
4 1S7N COA 0.0000008762 0.51502 1.31579
5 4AG9 COA 0.000004835 0.44036 1.31579
6 4KVX ACO 0.0000000002425 0.68722 1.97368
7 2VZZ SCA 0.000001991 0.53898 1.97368
8 1IYK MYA 0.000008255 0.51788 3.28947
9 2NCD ADP 0.02798 0.40962 3.28947
10 5JPH COA 0.0000003073 0.53049 3.47222
11 1PUA COA 0.000003406 0.55726 3.94737
12 1QSR ACO 0.0000006635 0.54669 3.94737
13 1QSN COA 0.00000557 0.47607 3.94737
14 1Q2D COA 0.000003816 0.47379 3.94737
15 1Q2C COA 0.0001514 0.44361 3.94737
16 2ZPA ACO 0.000000002485 0.62278 4.60526
17 3PMA SCR 0.02758 0.41173 4.60526
18 2ZFN ACO 0.0002542 0.44576 5.26316
19 3K9U ACO 0.0000000362 0.43823 5.26316
20 5CQG 55C 0.008802 0.43305 5.26316
21 1GXU 2HP 0.001241 0.45252 5.49451
22 2IL4 COA 0.000002543 0.47668 5.82524
23 1P0H COA 0.00000005289 0.65041 5.92105
24 1P0H ACO 0.00000005615 0.65041 5.92105
25 4WQ2 3SU 0.005435 0.41867 5.92105
26 4K30 NLG 0.000008973 0.41817 5.92105
27 2WW2 SWA 0.02097 0.41246 5.92105
28 5KTC FUH 0.0001484 0.41202 5.92105
29 5KTC COA 0.0001484 0.41202 5.92105
30 5K53 STE 0.007833 0.40481 5.92105
31 4R2I ANP 0.003776 0.45291 6.19048
32 3R96 ACO 0.0000007433 0.56935 6.57895
33 3R96 AMP 0.0000007433 0.56935 6.57895
34 4QC6 30N 0.000002334 0.54612 6.57895
35 4AVB ACO 0.000003607 0.5167 6.57895
36 2DPY ADP 0.01319 0.42443 6.57895
37 4GDX GLU 0.03135 0.40398 6.57895
38 1GHE ACO 0.00000001112 0.60742 7.23684
39 2ZW5 COA 0.000001248 0.52494 7.23684
40 4PPF FLC 0.002613 0.46624 7.23684
41 5GQX GLC GLC GLC 0.019 0.41934 7.23684
42 3D2M COA 0.0000001027 0.59062 7.89474
43 4B5P ACO 0.000001454 0.54022 7.89474
44 4H6U ACO 0.000002375 0.50818 7.89474
45 1JI0 ATP 0.0214 0.41337 7.89474
46 5K04 COA 0.0000007018 0.56792 8.55263
47 1M4I KAN 0.00003187 0.50191 8.55263
48 1M4I PAP 0.00003187 0.50191 8.55263
49 1M4I COA 0.00003187 0.50191 8.55263
50 2CBZ ATP 0.01247 0.4259 8.55263
51 3CZ7 ACO 0.001126 0.42387 8.55263
52 4CP9 GAL CN8 0.03583 0.40152 9.09091
53 4UWJ 7L5 0.00002557 0.53293 9.21053
54 4UWJ MYA 0.00002557 0.53293 9.21053
55 1I1D COA 0.000000002086 0.63427 9.86842
56 1I1D 16G 0.00000001687 0.62675 9.86842
57 4RI1 ACO 0.000003708 0.49667 9.86842
58 1YRE COA 0.000006346 0.47484 9.86842
59 3MBI HSX 0.0222 0.40833 9.86842
60 4NAE 1GP 0.03265 0.40724 9.86842
61 4ONT SIA GAL BGC 0.03278 0.40514 9.86842
62 3ZJ0 ACO 0.00000009302 0.5795 11.1842
63 1GOJ ADP 0.02263 0.41277 12.5
64 2JDC CAO 0.0000005739 0.55849 13.6986
65 4U9W COA 0.0000000002947 0.69193 13.8158
66 2FT0 ACO 0.000000142 0.63462 13.8158
67 1KUV CA5 0.0000005152 0.56665 13.8158
68 1CJW COT 0.000001223 0.54537 13.8158
69 5LKT BCO 0.000374 0.45012 14.4737
70 4YDS ATP 0.03184 0.40425 14.4737
71 1TIQ COA 0.000000002409 0.5632 16.4474
72 1C1L GAL BGC 0.01929 0.41635 16.7883
73 1WWZ ACO 0.000000007155 0.63449 17.1053
74 3F8K COA 0.00000004608 0.5827 17.1053
75 4AG5 ADP 0.02311 0.41411 17.1053
76 5KSP GDP 0.02056 0.40234 17.1053
77 4UA3 COA 0.00000006187 0.62664 18.4211
78 3TE4 ACO 0.00000002316 0.58645 18.4211
79 1IID NHM 0.00004335 0.50051 18.4211
80 2YNC YNC 0.000004535 0.5353 19.0789
81 2VEZ G6P 0.00000002708 0.61617 19.7368
82 2VEZ ACO 0.00000005157 0.60261 19.7368
83 1CM0 COA 0.000002535 0.58411 20.3947
84 4R3L COA 0.00002382 0.41819 21.0526
85 2B4B COA 0.000000004423 0.67644 21.7105
86 2B4D COA 0.000000005147 0.59401 21.7105
87 2Q4V ACO 0.000000000007096 0.7478 23.6842
88 1BO4 COA 0.0000007145 0.46109 23.6842
89 4C2Z MYA 0.000005438 0.44023 23.6842
90 4C2X NHW 0.000004827 0.54032 24.3421
91 3SXN COA 0.000005407 0.49186 25.6579
92 4XPL ACO 0.000006488 0.55115 26.9737
93 2CNT COA 0.000000001843 0.63813 28.2895
94 1N71 COA 0.0000001482 0.54011 32.2368
95 4KOT CE3 0.00000001799 0.63804 37.5
96 2VBQ BSJ 0.0000000005312 0.59032 39.4737
Pocket No.: 3; Query (leader) PDB : 1QSM; Ligand: ACO; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 1qsm.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NHB ADP 0.03453 0.40586 3.94737
2 5GVR LMR 0.01132 0.40404 7.23684
Pocket No.: 4; Query (leader) PDB : 1QSM; Ligand: ACO; 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: 1qsm.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1QSM; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1qsm.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1QSM; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1qsm.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1QSM; Ligand: ACO; Similar sites found: 2
This union binding pocket(no: 7) in the query (biounit: 1qsm.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SJK LYS PRO VAL LEU ARG THR ALA 0.0414 0.40277 2.63158
2 3VPB GLU 0.02698 0.41046 5.26316
Pocket No.: 8; Query (leader) PDB : 1QSM; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1qsm.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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