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Receptor
PDB id Resolution Class Description Source Keywords
3CZ7 2 Å NON-ENZYME: OTHER MOLECULAR BASIS FOR THE AUTOREGULATION OF THE PROTEIN ACETYL TRANSFERASE RTT109 SACCHAROMYCES CEREVISIAE CHROMATIN STABILITY REPLICATION
Ref.: MOLECULAR BASIS FOR THE AUTOREGULATION OF THE PROTE TRANSFERASE RTT109 PROC.NATL.ACAD.SCI.USA V. 105 12236 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:404;
Valid;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CZ7 2 Å NON-ENZYME: OTHER MOLECULAR BASIS FOR THE AUTOREGULATION OF THE PROTEIN ACETYL TRANSFERASE RTT109 SACCHAROMYCES CEREVISIAE CHROMATIN STABILITY REPLICATION
Ref.: MOLECULAR BASIS FOR THE AUTOREGULATION OF THE PROTE TRANSFERASE RTT109 PROC.NATL.ACAD.SCI.USA V. 105 12236 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3CZ7 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2ZFN - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 3CZ7 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 2ZFN - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 3CZ7 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 178
No: Ligand ECFP6 Tc MDL keys Tc
1 ACO 1 1
2 3KK 0.9 0.988636
3 CAO 0.898305 0.934066
4 COS 0.898305 0.944444
5 2MC 0.893443 0.945652
6 OXK 0.892562 0.966292
7 MC4 0.887097 0.935484
8 CO6 0.885246 0.988636
9 1VU 0.885246 0.977528
10 CAA 0.879032 0.977273
11 SOP 0.877049 0.966292
12 MLC 0.870968 0.966292
13 BCO 0.870968 0.966292
14 1HE 0.870968 0.966667
15 3HC 0.870968 0.977273
16 IVC 0.870968 0.977273
17 FYN 0.868852 0.965909
18 MCA 0.864 0.977528
19 COO 0.864 0.966292
20 COK 0.861789 0.944444
21 COA 0.857143 0.965909
22 SCA 0.857143 0.966292
23 0T1 0.857143 0.94382
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 BYC 0.850394 0.966292
29 COW 0.850394 0.955556
30 IRC 0.850394 0.977273
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 2NE 0.824427 0.945055
44 1CZ 0.824427 0.955556
45 CO8 0.824427 0.988764
46 FAM 0.822581 0.923077
47 FCX 0.822581 0.913043
48 COF 0.821705 0.923913
49 3CP 0.821705 0.944444
50 2KQ 0.821705 0.988764
51 MYA 0.818182 0.988764
52 ST9 0.818182 0.988764
53 UCC 0.818182 0.988764
54 DCC 0.818182 0.988764
55 MFK 0.818182 0.988764
56 5F9 0.818182 0.988764
57 HAX 0.816 0.923077
58 4CA 0.815385 0.934066
59 7L1 0.814516 1
60 WCA 0.80597 0.945055
61 CS8 0.80597 0.977778
62 SCD 0.804688 0.94382
63 MCD 0.80315 0.966292
64 CA6 0.80315 0.896907
65 HDC 0.8 0.988764
66 4KX 0.8 0.934783
67 CIC 0.796992 0.944444
68 NMX 0.796875 0.875
69 MRR 0.794118 0.988764
70 MRS 0.794118 0.988764
71 4CO 0.791045 0.934066
72 0FQ 0.791045 0.944444
73 CAJ 0.790698 0.944444
74 YNC 0.788321 0.955556
75 DAK 0.788321 0.934783
76 0ET 0.785185 0.966667
77 01A 0.785185 0.904255
78 8Z2 0.782609 0.977778
79 HFQ 0.781022 0.923913
80 1CV 0.779412 0.966292
81 YE1 0.778626 0.933333
82 NHM 0.773723 0.966667
83 UOQ 0.773723 0.966667
84 NHW 0.773723 0.966667
85 CA8 0.766917 0.877551
86 F8G 0.762238 0.946237
87 1HA 0.760563 0.945055
88 NHQ 0.746479 0.955056
89 S0N 0.744526 0.923077
90 CCQ 0.744526 0.945652
91 01K 0.743056 0.966292
92 COT 0.737931 0.944444
93 CA3 0.727891 0.944444
94 UCA 0.721854 0.988764
95 CO7 0.713235 0.966292
96 CA5 0.703947 0.904255
97 93P 0.699346 0.934066
98 COD 0.692913 0.954545
99 93M 0.666667 0.934066
100 4BN 0.656627 0.946237
101 5TW 0.656627 0.946237
102 OXT 0.634731 0.946237
103 HMG 0.62585 0.933333
104 PLM COA 0.61745 0.955556
105 COA PLM 0.61745 0.955556
106 JBT 0.609195 0.926316
107 BSJ 0.594118 0.913979
108 PAP 0.577586 0.784091
109 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
110 PPS 0.53719 0.729167
111 191 0.532895 0.877551
112 RFC 0.53125 0.966667
113 SFC 0.53125 0.966667
114 A3P 0.525862 0.772727
115 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
116 0WD 0.503497 0.763441
117 PTJ 0.462687 0.842697
118 3AM 0.461538 0.761364
119 3OD 0.451852 0.797753
120 A22 0.450382 0.786517
121 PUA 0.447368 0.793478
122 A2D 0.446281 0.775281
123 PAJ 0.443609 0.853933
124 SAP 0.440945 0.8
125 ATR 0.440945 0.772727
126 AGS 0.440945 0.8
127 OAD 0.437037 0.797753
128 ADP 0.435484 0.795455
129 A2R 0.431818 0.786517
130 BA3 0.427419 0.775281
131 NA7 0.426471 0.829545
132 9X8 0.426471 0.8
133 HEJ 0.425197 0.795455
134 ATP 0.425197 0.795455
135 B4P 0.424 0.775281
136 AP5 0.424 0.775281
137 ADQ 0.422222 0.777778
138 AQP 0.421875 0.795455
139 AR6 0.421875 0.775281
140 5FA 0.421875 0.795455
141 2A5 0.421875 0.818182
142 APR 0.421875 0.775281
143 48N 0.42069 0.802198
144 AN2 0.420635 0.786517
145 FYA 0.42029 0.786517
146 M33 0.417323 0.786517
147 SRP 0.413534 0.808989
148 ANP 0.412214 0.777778
149 YLB 0.412162 0.877778
150 FA5 0.411348 0.788889
151 YLP 0.410959 0.877778
152 ME8 0.410072 0.835165
153 AT4 0.409449 0.808989
154 APU 0.409396 0.76087
155 5AL 0.409091 0.786517
156 7D3 0.408 0.766667
157 F2R 0.407895 0.836957
158 NJP 0.407895 0.78022
159 AD9 0.407692 0.777778
160 25L 0.407143 0.786517
161 7D4 0.40625 0.766667
162 CA0 0.40625 0.777778
163 ATF 0.406015 0.769231
164 A A A 0.405797 0.786517
165 A2P 0.404762 0.761364
166 9ZA 0.404412 0.791209
167 8QN 0.404412 0.786517
168 9ZD 0.404412 0.791209
169 LAQ 0.40411 0.815217
170 NDP 0.403974 0.763441
171 ACP 0.403101 0.797753
172 ACQ 0.401515 0.797753
173 YAP 0.401408 0.78022
174 ATP A A A 0.401408 0.744444
175 TXA 0.4 0.788889
176 NB8 0.4 0.782609
177 PAX 0.4 0.768421
178 1ZZ 0.4 0.855556
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CZ7; Ligand: ACO; Similar sites found with APoc: 93
This union binding pocket(no: 1) in the query (biounit: 3cz7.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 1P0H COA 1.25786
2 1P0H ACO 1.25786
3 5JPH COA 1.38889
4 2Q4V ACO 1.76471
5 1ZX5 LFR 2
6 1NE7 16G 2.07612
7 5ZHW DAL DAL 2.19298
8 5OFW 9TW 2.24215
9 3R7F CP 2.30263
10 3HUN ZZ7 2.47253
11 6I6X TLA 2.47253
12 2FT0 ACO 2.55319
13 4KVX ACO 2.5641
14 1A99 PUT 2.61628
15 4LAM 5CU 2.74725
16 1TIQ COA 2.77778
17 1BOB ACO 2.8125
18 1JPA ANP 3.20513
19 3TE4 ACO 3.25581
20 4C2C ALA ALA ALA 3.2967
21 1M4I PAP 3.31492
22 1M4I KAN 3.31492
23 1M4I COA 3.31492
24 1N71 COA 3.33333
25 6BMN PAP 3.38983
26 4B5P ACO 3.5
27 4H6U ACO 3.5
28 3O7J 2AL 3.7037
29 2FOI JPA 3.71747
30 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 3.84615
31 6G96 ACO 3.97727
32 2Z3U CRR 4.12088
33 2VBQ BSJ 4.24242
34 6HL7 CP 4.31034
35 1UI0 URA 4.39024
36 3D2M COA 4.3956
37 1N13 AG2 4.42478
38 2QQD AG2 4.46429
39 3FSY SCA 4.51807
40 4UA3 COA 4.63918
41 2B4D COA 4.67836
42 1T3D CYS 4.84429
43 5HGZ ACO 4.93827
44 5MU6 MYA 4.94506
45 5MU6 KFK 4.94506
46 1GHE ACO 5.08475
47 2JEV NHQ 5.17241
48 1MFI FHC 5.26316
49 4U9W COA 5.31401
50 4OKE AMP 5.35714
51 2ZPA ACO 5.49451
52 1USR SIA 5.49451
53 1USR SIA WIA 5.49451
54 2IF8 ADP 6.06061
55 1I1D COA 6.21118
56 1I1D 16G 6.21118
57 4R57 ACO 6.25
58 3BIY 01K 6.59341
59 3SJK LYS PRO VAL LEU ARG THR ALA 6.59341
60 3AB4 THR 6.74157
61 1QSR ACO 6.79012
62 3THR C2F 7.16724
63 1TDU CB3 7.16981
64 2Q37 3AL 7.73481
65 1Y2W NAG 7.74648
66 5FVJ ACO 7.83133
67 1DKU AP2 8.20189
68 5OCG 9R5 8.46561
69 1QSM ACO 8.55263
70 2CNT COA 8.75
71 6FA4 D1W 9.24856
72 4Z2S NAG 9.85915
73 4Z2S NDG 9.85915
74 1TL2 NDG 10.5932
75 1KUV CA5 11.1111
76 5LKT BCO 11.2637
77 5H86 BCO 11.3095
78 6GR0 F8W 11.4943
79 3QDY CBS 12.5874
80 3QDW NDG 12.5874
81 3QDV NDG 12.5874
82 3QDX CBS 12.5874
83 3QDU CBS CBS 12.5874
84 5KF9 ACO 12.8049
85 3CM2 X23 13.0769
86 4KOT CE3 13.5802
87 1CJW COT 13.8554
88 2OFE NAG 14.0845
89 2OFD NGA 14.0845
90 5YGE ACO 14.9425
91 5YGE GLU 14.9425
92 3K9U ACO 17.6101
93 1PVC ILE SER GLU VAL 23.5294
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