Receptor
PDB id Resolution Class Description Source Keywords
6BA4 1.95 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF MYST ACETYLTRANSFERASE DOMAIN IN COMPLE ACETYL-COA COFACTOR HOMO SAPIENS ACETYLTRANSFERASE COMPLEX MYST TRANSFERASE
Ref.: INHIBITORS OF HISTONE ACETYLTRANSFERASES KAT6A/B IN SENESCENCE AND ARREST TUMOUR GROWTH. NATURE V. 560 253 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:803;
A:802;
A:804;
Part of Protein;
Invalid;
Part of Protein;
none;
none;
none;
submit data
22.99 Na [Na+]
ACO A:805;
Valid;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
ZN A:801;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
7L1 A:806;
Valid;
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
6BA2 1.85 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF MYST ACETYLTRANSFERASE DOMAIN IN COMPLE INHIBITOR HOMO SAPIENS ACETYLTRANSFERASE INHIBITOR COMPLEX MYST TRANSFERASE
Ref.: INHIBITORS OF HISTONE ACETYLTRANSFERASES KAT6A/B IN SENESCENCE AND ARREST TUMOUR GROWTH. NATURE V. 560 253 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 6BA4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 6BA2 - 7KM C20 H17 F N2 O3 S Cc1cc(cc(c....
3 6CT2 - FCV C18 H13 F2 N3 O3 S c1ccc(c(c1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 6BA4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 6BA2 - 7KM C20 H17 F N2 O3 S Cc1cc(cc(c....
3 6CT2 - FCV C18 H13 F2 N3 O3 S c1ccc(c(c1....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 1MJB - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 1FY7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 1MJ9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 3TO9 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 3TO7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1MJA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
7 6BA4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 6BA2 - 7KM C20 H17 F N2 O3 S Cc1cc(cc(c....
9 6CT2 - FCV C18 H13 F2 N3 O3 S c1ccc(c(c1....
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
Ligand no: 2; Ligand: 7L1; Similar ligands found: 169
No: Ligand ECFP6 Tc MDL keys Tc
1 7L1 1 1
2 CO7 0.856 0.966292
3 ACO 0.814516 1
4 3KK 0.732824 0.988636
5 2MC 0.729323 0.945652
6 CAO 0.728682 0.934066
7 COS 0.728682 0.944444
8 OXK 0.727273 0.966292
9 MC4 0.725926 0.935484
10 IVC 0.723881 0.977273
11 CO6 0.721804 0.988636
12 1VU 0.721804 0.977528
13 CAA 0.718518 0.977273
14 SOP 0.714286 0.966292
15 MLC 0.711111 0.966292
16 BCO 0.711111 0.966292
17 1HE 0.711111 0.966667
18 3HC 0.711111 0.977273
19 FYN 0.706767 0.965909
20 COO 0.705882 0.966292
21 MCA 0.705882 0.977528
22 COK 0.701493 0.944444
23 SCA 0.70073 0.966292
24 CMC 0.696296 0.944444
25 IRC 0.695652 0.977273
26 BYC 0.695652 0.966292
27 COW 0.695652 0.955556
28 1GZ 0.695652 0.955556
29 HGG 0.695652 0.966292
30 0T1 0.692308 0.94382
31 COA 0.692308 0.965909
32 FAQ 0.690647 0.966292
33 BCA 0.690647 0.955556
34 DCA 0.689922 0.94382
35 30N 0.689394 0.885417
36 2CP 0.688406 0.955556
37 1CZ 0.687943 0.955556
38 CO8 0.687943 0.988764
39 A1S 0.686131 0.966292
40 HXC 0.685714 0.988764
41 GRA 0.685714 0.966292
42 COD 0.685039 0.954545
43 UCC 0.683099 0.988764
44 MFK 0.683099 0.988764
45 MYA 0.683099 0.988764
46 DCC 0.683099 0.988764
47 5F9 0.683099 0.988764
48 ST9 0.683099 0.988764
49 TGC 0.680851 0.955556
50 ETB 0.676923 0.932584
51 AMX 0.676692 0.954545
52 2NE 0.676056 0.945055
53 CMX 0.671642 0.94382
54 SCO 0.671642 0.94382
55 COF 0.671429 0.923913
56 2KQ 0.671429 0.988764
57 3CP 0.671429 0.944444
58 HDC 0.668966 0.988764
59 FCX 0.666667 0.913043
60 4CA 0.666667 0.934066
61 FAM 0.666667 0.923077
62 MRS 0.664384 0.988764
63 MRR 0.664384 0.988764
64 CA6 0.664234 0.896907
65 WCA 0.662069 0.945055
66 CS8 0.662069 0.977778
67 HAX 0.661765 0.923077
68 YNC 0.659864 0.955556
69 DAK 0.659864 0.934783
70 UOQ 0.657534 0.966667
71 NHM 0.657534 0.966667
72 NHW 0.657534 0.966667
73 4KX 0.657534 0.934783
74 8Z2 0.655405 0.977778
75 0ET 0.655172 0.966667
76 SCD 0.654676 0.94382
77 HFQ 0.653061 0.923913
78 CIC 0.652778 0.944444
79 MCD 0.652174 0.966292
80 0FQ 0.648276 0.944444
81 4CO 0.648276 0.934066
82 NMX 0.647482 0.875
83 01A 0.643836 0.904255
84 CAJ 0.642857 0.944444
85 1CV 0.639456 0.966292
86 CA8 0.636364 0.877551
87 YE1 0.633803 0.933333
88 F8G 0.62987 0.946237
89 1HA 0.627451 0.945055
90 S0N 0.619048 0.923077
91 NHQ 0.614379 0.955056
92 01K 0.612903 0.966292
93 COT 0.608974 0.944444
94 CCQ 0.608108 0.945652
95 CA3 0.601266 0.944444
96 UCA 0.598765 0.988764
97 CA5 0.582822 0.904255
98 ATR 0.582609 0.772727
99 93P 0.579268 0.934066
100 A2R 0.566667 0.786517
101 A22 0.561983 0.786517
102 NA7 0.556452 0.829545
103 93M 0.552941 0.934066
104 4BN 0.548023 0.946237
105 5TW 0.548023 0.946237
106 PLM COA 0.538462 0.955556
107 COA PLM 0.538462 0.955556
108 OXT 0.536723 0.946237
109 HMG 0.535484 0.933333
110 A2P 0.530435 0.761364
111 JBT 0.516304 0.926316
112 NDP 0.507143 0.763441
113 TXP 0.503546 0.802198
114 NJP 0.5 0.78022
115 ODP 0.5 0.755319
116 SFC 0.496933 0.966667
117 RFC 0.496933 0.966667
118 191 0.496774 0.877551
119 NPW 0.496454 0.795699
120 NZQ 0.492958 0.774194
121 BSJ 0.491713 0.913979
122 XNP 0.486111 0.765957
123 25L 0.484848 0.786517
124 ASP ASP ASP ILE CMC NH2 0.479769 0.902174
125 25A 0.472868 0.775281
126 2AM 0.469565 0.772727
127 1DG 0.467105 0.763441
128 DG1 0.467105 0.763441
129 NA0 0.464052 0.788889
130 PTJ 0.455224 0.842697
131 NAP 0.441558 0.777778
132 ACE SER ASP ALY THR NH2 COA 0.441489 0.923077
133 OAD 0.440298 0.797753
134 A2D 0.438017 0.775281
135 AGS 0.433071 0.8
136 PAP 0.433071 0.784091
137 SAP 0.433071 0.8
138 9X8 0.42963 0.8
139 TAP 0.429487 0.771739
140 ADP 0.427419 0.795455
141 PAJ 0.425373 0.853933
142 2A5 0.425197 0.818182
143 3OD 0.423358 0.797753
144 OVE 0.421488 0.786517
145 BA3 0.419355 0.775281
146 ATP 0.417323 0.795455
147 HEJ 0.417323 0.795455
148 0WD 0.417219 0.763441
149 B4P 0.416 0.775281
150 AP5 0.416 0.775281
151 ADQ 0.414815 0.777778
152 AQP 0.414062 0.795455
153 APR 0.414062 0.775281
154 5FA 0.414062 0.795455
155 AR6 0.414062 0.775281
156 48N 0.413793 0.802198
157 AN2 0.412698 0.786517
158 M33 0.409449 0.786517
159 PO4 PO4 A A A A PO4 0.408759 0.722222
160 OMR 0.408163 0.866667
161 V3L 0.40458 0.775281
162 FYA 0.402878 0.786517
163 BIS 0.402878 0.791209
164 AT4 0.401575 0.808989
165 PPS 0.401515 0.729167
166 5AL 0.401515 0.786517
167 F2R 0.401316 0.836957
168 7D3 0.4 0.766667
169 AD9 0.4 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6BA2; Ligand: 7KM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6ba2.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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