Receptor
PDB id Resolution Class Description Source Keywords
1BOB 2.3 Å EC: 2.3.1.48 HISTONE ACETYLTRANSFERASE HAT1 FROM SACCHAROMYCES CEREVISIAE IN COMPLEX WITH ACETYL COENZYME A SACCHAROMYCES CEREVISIAE HISTONE ACETYLTRANSFERASE HISTONE MODIFICATION ACETYL COENZYME A BINDING-PROTEIN
Ref.: STRUCTURE OF THE HISTONE ACETYLTRANSFERASE HAT1: A PARADIGM FOR THE GCN5-RELATED N-ACETYLTRANSFERASE SUPERFAMILY. CELL(CAMBRIDGE,MASS.) V. 94 427 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:400;
Valid;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
CA A:321;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1BOB 2.3 Å EC: 2.3.1.48 HISTONE ACETYLTRANSFERASE HAT1 FROM SACCHAROMYCES CEREVISIAE IN COMPLEX WITH ACETYL COENZYME A SACCHAROMYCES CEREVISIAE HISTONE ACETYLTRANSFERASE HISTONE MODIFICATION ACETYL COENZYME A BINDING-PROTEIN
Ref.: STRUCTURE OF THE HISTONE ACETYLTRANSFERASE HAT1: A PARADIGM FOR THE GCN5-RELATED N-ACETYLTRANSFERASE SUPERFAMILY. CELL(CAMBRIDGE,MASS.) V. 94 427 1998
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 1BOB - 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 1BOB - 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 1BOB - 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 : 1BOB; Ligand: ACO; Similar sites found: 109
This union binding pocket(no: 1) in the query (biounit: 1bob.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1JGS SAL 0.0001553 0.47036 None
2 4WG0 CHD 0.02085 0.41725 None
3 2FT0 ACO 0.00003898 0.45377 0.851064
4 2ZW5 COA 0.000007964 0.50916 1.3289
5 2ZPA ACO 0.00000004852 0.59684 1.5625
6 2DPY ADP 0.01334 0.42123 1.5625
7 2X1L ADN 0.007655 0.41621 1.875
8 4AG5 ADP 0.03223 0.40294 2.1875
9 4R2I ANP 0.005269 0.44219 2.38095
10 5N1X 8HH 0.00008763 0.47883 2.54237
11 1IID NHM 0.000029 0.51679 2.8125
12 2ZFN ACO 0.00097 0.43145 2.8125
13 3CZ7 ACO 0.002886 0.41372 2.8125
14 2NCD ADP 0.02272 0.41178 2.8125
15 4OKD GLC GLC GLC 0.04285 0.40097 2.8125
16 1JI0 ATP 0.007113 0.43543 2.91667
17 4JGT PYR 0.01998 0.41207 3.01003
18 4KOT CE3 0.00000428 0.54972 3.08642
19 1P0H COA 0.0000002116 0.63602 3.14465
20 1P0H ACO 0.0000002236 0.63602 3.14465
21 2DQA NAG NAG NAG 0.004314 0.43672 3.22581
22 1GHE ACO 0.000001876 0.53971 3.38983
23 4C2Z MYA 0.000004861 0.43378 3.4375
24 1YRE COA 0.0002132 0.43052 3.5533
25 4AG9 COA 0.00002858 0.43288 3.63636
26 4RW3 PLM 0.02395 0.43076 3.64238
27 4RW3 TDA 0.00861 0.42715 3.64238
28 4XPL ACO 0.0001201 0.48986 3.68098
29 3TE4 ACO 0.000001037 0.5444 3.72093
30 4ONT SIA GAL BGC 0.01894 0.41161 3.78549
31 3ZJ0 ACO 0.000001112 0.55136 3.8835
32 1TIQ COA 0.0000001071 0.53353 3.88889
33 4C2X NHW 0.000003632 0.55581 4.0625
34 1IYK MYA 0.000003391 0.5439 4.0625
35 2JDC CAO 0.00001153 0.51606 4.10959
36 2CBZ ATP 0.002691 0.46087 4.21941
37 4UWJ 7L5 0.00002767 0.54044 4.375
38 4UWJ MYA 0.00002767 0.54044 4.375
39 2WPW ACO 0.000003786 0.49283 4.375
40 1N71 COA 0.000002059 0.5187 4.44444
41 2VZZ SCA 0.000001269 0.55784 4.58716
42 4AVB ACO 0.000001684 0.544 4.6875
43 3TDC 0EU 0.004085 0.49017 4.6875
44 3SXN COA 0.00002844 0.4807 4.6875
45 1CM0 COA 0.0000006601 0.6069 4.7619
46 4PPF FLC 0.0006964 0.49916 5
47 4KVX ACO 0.00000003238 0.61664 5.12821
48 5GVR LMR 0.009198 0.40159 5.12821
49 4UA3 COA 0.000002067 0.55576 5.15464
50 3SJK LYS PRO VAL LEU ARG THR ALA 0.03306 0.40614 5.26316
51 3B9Q MLI 0.008522 0.41806 5.29801
52 2WPX ACO 0.00000297 0.50357 5.3125
53 1KUV CA5 0.00000001427 0.6436 5.31401
54 5FVJ ACO 0.00000003351 0.58016 5.42169
55 5JPH COA 0.0000001979 0.55478 5.55556
56 3D2M COA 0.000002301 0.54708 5.625
57 2B4B COA 0.0000006798 0.57654 5.84795
58 2B4D COA 0.000001107 0.52756 5.84795
59 2YNE YNE 0.00003727 0.54692 5.9375
60 2YNE NHW 0.00003727 0.54692 5.9375
61 2YNC YNC 0.000009003 0.53278 5.9375
62 4H6U ACO 0.000000006262 0.62391 6
63 1PUA COA 0.0000001971 0.54496 6.13497
64 1QSR ACO 0.000000005766 0.64452 6.17284
65 1QSN COA 0.0000002588 0.54021 6.17284
66 1Q2D COA 0.0000005013 0.5224 6.17284
67 1Q2C COA 0.00001359 0.49868 6.17284
68 1TV5 N8E 0.02221 0.40966 6.25
69 4B5P ACO 0.0000000002339 0.70743 6.5
70 4WZ6 ATP 0.01184 0.42667 6.55172
71 1CJW COT 0.0000002794 0.58295 6.62651
72 2VBQ BSJ 0.00000888 0.53144 6.66667
73 3N5C GDP 0.02187 0.40186 6.79012
74 5CQG 55C 0.03338 0.40649 6.875
75 4YDS ATP 0.01272 0.42229 7.01754
76 1S7N COA 0.000005403 0.50333 7.14286
77 1G8S MET 0.02565 0.41097 7.3913
78 1GXU 2HP 0.0000892 0.50937 7.69231
79 4U9W COA 0.00000004115 0.59631 7.72947
80 1NF8 BOG 0.01594 0.42632 7.72947
81 1I1D COA 0.00000001433 0.62554 8.07453
82 1I1D 16G 0.0000001564 0.59996 8.07453
83 2VEZ G6P 0.0000008253 0.56766 8.125
84 2VEZ ACO 0.00000217 0.54814 8.125
85 5E5U MLI 0.01368 0.43334 8.33333
86 2JEV NHQ 0.000004954 0.5736 8.62069
87 2Q4V ACO 0.00000003197 0.61687 8.82353
88 4RI1 ACO 0.0001695 0.44951 9.13978
89 1M4I KAN 0.000007886 0.5368 10.4972
90 1M4I COA 0.000007886 0.5368 10.4972
91 1M4I PAP 0.000007886 0.5368 10.4972
92 3F8K COA 0.0000002043 0.57876 10.625
93 2WJG GDP 0.01374 0.41607 10.6383
94 5W8E ADE 0.000464 0.40202 10.8597
95 5W8E SXZ 0.0003681 0.40183 10.8597
96 3PMA SCR 0.004753 0.44116 11.1969
97 4QC6 30N 0.00000424 0.53078 12.8492
98 5K04 COA 0.000001681 0.54738 13.5294
99 1RL4 BL5 0.007194 0.4247 13.8298
100 1WWZ ACO 0.000000005704 0.65292 13.8365
101 2IL4 COA 0.000002097 0.49771 14.5631
102 3R96 AMP 0.00001159 0.52964 16.4894
103 3R96 ACO 0.00001159 0.52964 16.4894
104 1BO4 COA 0.000001031 0.47804 16.6667
105 2VWA PTY 0.04351 0.41054 16.8317
106 2CNT COA 0.000000005455 0.64255 18.125
107 5T46 MGP 0.0274 0.4016 21.2121
108 4YMU ATP 0.02763 0.40062 26.6667
109 5KAX RHQ 0.01369 0.42064 28.9157
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