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
6OIN 1.7 Å EC: 2.3.1.48 CRYSTAL STRUCTURE OF MYST ACETYLTRANSFERASE DOMAIN IN COMPLE INHIBITOR CTX-124143 HOMO SAPIENS INHIBITOR COMPLEX MYST TRANSFERASE TRANSFERASE-TRANSFERAINHIBITOR COMPLEX
Ref.: DISCOVERY OF BENZOYLSULFONOHYDRAZIDES AS POTENT INH OF THE HISTONE ACETYLTRANSFERASE KAT6A. J.MED.CHEM. V. 62 7146 2019
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 47 families.
1 6OIP - MLS C18 H15 F N2 O3 S Cc1cccc(c1....
2 6BA4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 6OIQ - MLV C19 H15 F N2 O3 S c1ccc(cc1)....
4 6OIO - ML7 C19 H16 N2 O3 S c1ccc(cc1)....
5 6BA2 - 7KM C20 H17 F N2 O3 S Cc1cc(cc(c....
6 6OIN - MQJ C17 H13 F N2 O3 S c1ccc2cc(c....
7 6CT2 - FCV C18 H13 F2 N3 O3 S c1ccc(c(c1....
8 6OIR - MNJ C19 H15 F N2 O3 S c1ccc(cc1)....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 6OIP - MLS C18 H15 F N2 O3 S Cc1cccc(c1....
2 6BA4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 6OIQ - MLV C19 H15 F N2 O3 S c1ccc(cc1)....
4 6OIO - ML7 C19 H16 N2 O3 S c1ccc(cc1)....
5 6BA2 - 7KM C20 H17 F N2 O3 S Cc1cc(cc(c....
6 6OIN - MQJ C17 H13 F N2 O3 S c1ccc2cc(c....
7 6CT2 - FCV C18 H13 F2 N3 O3 S c1ccc(c(c1....
8 6OIR - MNJ C19 H15 F N2 O3 S c1ccc(cc1)....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 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 6OIP - MLS C18 H15 F N2 O3 S Cc1cccc(c1....
8 6BA4 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
9 6OIQ - MLV C19 H15 F N2 O3 S c1ccc(cc1)....
10 6OIO - ML7 C19 H16 N2 O3 S c1ccc(cc1)....
11 6BA2 - 7KM C20 H17 F N2 O3 S Cc1cc(cc(c....
12 6OIN - MQJ C17 H13 F N2 O3 S c1ccc2cc(c....
13 6CT2 - FCV C18 H13 F2 N3 O3 S c1ccc(c(c1....
14 6OIR - MNJ C19 H15 F N2 O3 S c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ACO; Similar ligands found: 197
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 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 KFV 0.865079 0.90625
19 MCA 0.864 0.977528
20 COO 0.864 0.966292
21 COK 0.861789 0.944444
22 SCA 0.857143 0.966292
23 YXS 0.857143 0.896907
24 YXR 0.857143 0.896907
25 0T1 0.857143 0.94382
26 COA 0.857143 0.965909
27 DCA 0.855932 0.94382
28 CMC 0.854839 0.944444
29 30N 0.85124 0.885417
30 1GZ 0.850394 0.955556
31 COW 0.850394 0.955556
32 BYC 0.850394 0.966292
33 IRC 0.850394 0.977273
34 HGG 0.850394 0.966292
35 FAQ 0.84375 0.966292
36 BCA 0.84375 0.955556
37 2CP 0.84252 0.955556
38 A1S 0.84127 0.966292
39 ETB 0.840336 0.932584
40 GRA 0.837209 0.966292
41 HXC 0.837209 0.988764
42 AMX 0.836066 0.954545
43 TGC 0.830769 0.955556
44 CMX 0.829268 0.94382
45 SCO 0.829268 0.94382
46 CO8 0.824427 0.988764
47 2NE 0.824427 0.945055
48 1CZ 0.824427 0.955556
49 FAM 0.822581 0.923077
50 FCX 0.822581 0.913043
51 3CP 0.821705 0.944444
52 COF 0.821705 0.923913
53 2KQ 0.821705 0.988764
54 ST9 0.818182 0.988764
55 UCC 0.818182 0.988764
56 MFK 0.818182 0.988764
57 MYA 0.818182 0.988764
58 5F9 0.818182 0.988764
59 DCC 0.818182 0.988764
60 HAX 0.816 0.923077
61 4CA 0.815385 0.934066
62 7L1 0.814516 1
63 CS8 0.80597 0.977778
64 WCA 0.80597 0.945055
65 SCD 0.804688 0.94382
66 CA6 0.80315 0.896907
67 MCD 0.80315 0.966292
68 YZS 0.80315 0.896907
69 KGP 0.80315 0.896907
70 4KX 0.8 0.934783
71 HDC 0.8 0.988764
72 KGJ 0.79845 0.885417
73 CIC 0.796992 0.944444
74 NMX 0.796875 0.875
75 MRS 0.794118 0.988764
76 MRR 0.794118 0.988764
77 0FQ 0.791045 0.944444
78 4CO 0.791045 0.934066
79 CAJ 0.790698 0.944444
80 YNC 0.788321 0.955556
81 J5H 0.788321 0.966292
82 DAK 0.788321 0.934783
83 01A 0.785185 0.904255
84 0ET 0.785185 0.966667
85 8Z2 0.782609 0.977778
86 HFQ 0.781022 0.923913
87 KGA 0.780303 0.876289
88 1CV 0.779412 0.966292
89 YE1 0.778626 0.933333
90 SO5 0.778626 0.887755
91 LCV 0.778626 0.887755
92 NHM 0.773723 0.966667
93 UOQ 0.773723 0.966667
94 NHW 0.773723 0.966667
95 CA8 0.766917 0.877551
96 F8G 0.762238 0.946237
97 1HA 0.760563 0.945055
98 NHQ 0.746479 0.955056
99 S0N 0.744526 0.923077
100 CCQ 0.744526 0.945652
101 01K 0.743056 0.966292
102 COT 0.737931 0.944444
103 CA3 0.727891 0.944444
104 UCA 0.721854 0.988764
105 CO7 0.713235 0.966292
106 CA5 0.703947 0.904255
107 93P 0.699346 0.934066
108 COD 0.692913 0.954545
109 N9V 0.671329 0.913043
110 93M 0.666667 0.934066
111 4BN 0.656627 0.946237
112 5TW 0.656627 0.946237
113 OXT 0.634731 0.946237
114 COA FLC 0.632353 0.932584
115 HMG 0.62585 0.933333
116 PLM COA 0.61745 0.955556
117 COA PLM 0.61745 0.955556
118 JBT 0.609195 0.926316
119 BSJ 0.594118 0.913979
120 PAP 0.577586 0.784091
121 ASP ASP ASP ILE CMC NH2 0.557576 0.902174
122 PPS 0.53719 0.729167
123 191 0.532895 0.877551
124 SFC 0.53125 0.966667
125 RFC 0.53125 0.966667
126 A3P 0.525862 0.772727
127 ACE SER ASP ALY THR NH2 COA 0.511111 0.923077
128 0WD 0.503497 0.763441
129 PTJ 0.462687 0.842697
130 3AM 0.461538 0.761364
131 3OD 0.451852 0.797753
132 A22 0.450382 0.786517
133 PUA 0.447368 0.793478
134 A2D 0.446281 0.775281
135 PAJ 0.443609 0.853933
136 HQG 0.442748 0.786517
137 SAP 0.440945 0.8
138 AGS 0.440945 0.8
139 ATR 0.440945 0.772727
140 OAD 0.437037 0.797753
141 9BG 0.436242 0.763441
142 ADP 0.435484 0.795455
143 A2R 0.431818 0.786517
144 8LE 0.430769 0.820225
145 BA3 0.427419 0.775281
146 9X8 0.426471 0.8
147 NA7 0.426471 0.829545
148 ATP 0.425197 0.795455
149 HEJ 0.425197 0.795455
150 B4P 0.424 0.775281
151 AP5 0.424 0.775281
152 ADQ 0.422222 0.777778
153 5FA 0.421875 0.795455
154 AR6 0.421875 0.775281
155 APR 0.421875 0.775281
156 2A5 0.421875 0.818182
157 AQP 0.421875 0.795455
158 48N 0.42069 0.802198
159 AN2 0.420635 0.786517
160 FYA 0.42029 0.786517
161 8LQ 0.41791 0.808989
162 M33 0.417323 0.786517
163 SRP 0.413534 0.808989
164 ANP 0.412214 0.777778
165 YLB 0.412162 0.877778
166 FA5 0.411348 0.788889
167 YLP 0.410959 0.877778
168 ME8 0.410072 0.835165
169 AT4 0.409449 0.808989
170 APU 0.409396 0.76087
171 5AL 0.409091 0.786517
172 7D3 0.408 0.766667
173 NJP 0.407895 0.78022
174 F2R 0.407895 0.836957
175 AD9 0.407692 0.777778
176 25L 0.407143 0.786517
177 CA0 0.40625 0.777778
178 7D4 0.40625 0.766667
179 ATF 0.406015 0.769231
180 A A A 0.405797 0.786517
181 A2P 0.404762 0.761364
182 9ZA 0.404412 0.791209
183 8QN 0.404412 0.786517
184 9ZD 0.404412 0.791209
185 LAQ 0.40411 0.815217
186 NDP 0.403974 0.763441
187 KG4 0.403101 0.777778
188 ACP 0.403101 0.797753
189 8LH 0.402985 0.808989
190 ACQ 0.401515 0.797753
191 YAP 0.401408 0.78022
192 ATP A 0.401408 0.744444
193 ATP A A A 0.401408 0.744444
194 1ZZ 0.4 0.855556
195 PAX 0.4 0.768421
196 TXA 0.4 0.788889
197 NB8 0.4 0.782609
Ligand no: 2; Ligand: 7L1; Similar ligands found: 184
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 1VU 0.721804 0.977528
12 CO6 0.721804 0.988636
13 CAA 0.718518 0.977273
14 SOP 0.714286 0.966292
15 BCO 0.711111 0.966292
16 1HE 0.711111 0.966667
17 3HC 0.711111 0.977273
18 MLC 0.711111 0.966292
19 KFV 0.708029 0.90625
20 FYN 0.706767 0.965909
21 COO 0.705882 0.966292
22 MCA 0.705882 0.977528
23 COK 0.701493 0.944444
24 YXS 0.70073 0.896907
25 YXR 0.70073 0.896907
26 SCA 0.70073 0.966292
27 CMC 0.696296 0.944444
28 BYC 0.695652 0.966292
29 1GZ 0.695652 0.955556
30 COW 0.695652 0.955556
31 IRC 0.695652 0.977273
32 HGG 0.695652 0.966292
33 0T1 0.692308 0.94382
34 COA 0.692308 0.965909
35 FAQ 0.690647 0.966292
36 BCA 0.690647 0.955556
37 DCA 0.689922 0.94382
38 30N 0.689394 0.885417
39 2CP 0.688406 0.955556
40 1CZ 0.687943 0.955556
41 CO8 0.687943 0.988764
42 A1S 0.686131 0.966292
43 HXC 0.685714 0.988764
44 GRA 0.685714 0.966292
45 COD 0.685039 0.954545
46 MFK 0.683099 0.988764
47 5F9 0.683099 0.988764
48 UCC 0.683099 0.988764
49 MYA 0.683099 0.988764
50 ST9 0.683099 0.988764
51 DCC 0.683099 0.988764
52 TGC 0.680851 0.955556
53 ETB 0.676923 0.932584
54 AMX 0.676692 0.954545
55 2NE 0.676056 0.945055
56 CMX 0.671642 0.94382
57 SCO 0.671642 0.94382
58 3CP 0.671429 0.944444
59 2KQ 0.671429 0.988764
60 COF 0.671429 0.923913
61 HDC 0.668966 0.988764
62 FCX 0.666667 0.913043
63 FAM 0.666667 0.923077
64 4CA 0.666667 0.934066
65 MRS 0.664384 0.988764
66 MRR 0.664384 0.988764
67 CA6 0.664234 0.896907
68 WCA 0.662069 0.945055
69 CS8 0.662069 0.977778
70 HAX 0.661765 0.923077
71 DAK 0.659864 0.934783
72 J5H 0.659864 0.966292
73 YNC 0.659864 0.955556
74 NHW 0.657534 0.966667
75 UOQ 0.657534 0.966667
76 4KX 0.657534 0.934783
77 NHM 0.657534 0.966667
78 8Z2 0.655405 0.977778
79 0ET 0.655172 0.966667
80 SCD 0.654676 0.94382
81 HFQ 0.653061 0.923913
82 CIC 0.652778 0.944444
83 YZS 0.652174 0.896907
84 MCD 0.652174 0.966292
85 KGP 0.652174 0.896907
86 KGJ 0.65 0.885417
87 0FQ 0.648276 0.944444
88 4CO 0.648276 0.934066
89 NMX 0.647482 0.875
90 01A 0.643836 0.904255
91 CAJ 0.642857 0.944444
92 1CV 0.639456 0.966292
93 CA8 0.636364 0.877551
94 KGA 0.636364 0.876289
95 LCV 0.633803 0.887755
96 YE1 0.633803 0.933333
97 SO5 0.633803 0.887755
98 F8G 0.62987 0.946237
99 1HA 0.627451 0.945055
100 S0N 0.619048 0.923077
101 NHQ 0.614379 0.955056
102 01K 0.612903 0.966292
103 COT 0.608974 0.944444
104 CCQ 0.608108 0.945652
105 CA3 0.601266 0.944444
106 UCA 0.598765 0.988764
107 CA5 0.582822 0.904255
108 ATR 0.582609 0.772727
109 93P 0.579268 0.934066
110 A2R 0.566667 0.786517
111 A22 0.561983 0.786517
112 NA7 0.556452 0.829545
113 93M 0.552941 0.934066
114 5TW 0.548023 0.946237
115 4BN 0.548023 0.946237
116 N9V 0.545455 0.913043
117 PLM COA 0.538462 0.955556
118 COA PLM 0.538462 0.955556
119 OXT 0.536723 0.946237
120 HMG 0.535484 0.933333
121 COA FLC 0.534722 0.932584
122 A2P 0.530435 0.761364
123 JBT 0.516304 0.926316
124 NDP 0.507143 0.763441
125 TXP 0.503546 0.802198
126 ODP 0.5 0.755319
127 NJP 0.5 0.78022
128 RFC 0.496933 0.966667
129 SFC 0.496933 0.966667
130 191 0.496774 0.877551
131 NPW 0.496454 0.795699
132 NZQ 0.492958 0.774194
133 BSJ 0.491713 0.913979
134 XNP 0.486111 0.765957
135 25L 0.484848 0.786517
136 ASP ASP ASP ILE CMC NH2 0.479769 0.902174
137 25A 0.472868 0.775281
138 2AM 0.469565 0.772727
139 1DG 0.467105 0.763441
140 DG1 0.467105 0.763441
141 NA0 0.464052 0.788889
142 PTJ 0.455224 0.842697
143 NAP 0.441558 0.777778
144 ACE SER ASP ALY THR NH2 COA 0.441489 0.923077
145 OAD 0.440298 0.797753
146 A2D 0.438017 0.775281
147 HQG 0.435115 0.786517
148 PAP 0.433071 0.784091
149 AGS 0.433071 0.8
150 SAP 0.433071 0.8
151 9X8 0.42963 0.8
152 TAP 0.429487 0.771739
153 ADP 0.427419 0.795455
154 PAJ 0.425373 0.853933
155 2A5 0.425197 0.818182
156 3OD 0.423358 0.797753
157 8LE 0.423077 0.820225
158 OVE 0.421488 0.786517
159 BA3 0.419355 0.775281
160 ATP 0.417323 0.795455
161 HEJ 0.417323 0.795455
162 0WD 0.417219 0.763441
163 AP5 0.416 0.775281
164 B4P 0.416 0.775281
165 ADQ 0.414815 0.777778
166 5FA 0.414062 0.795455
167 AQP 0.414062 0.795455
168 APR 0.414062 0.775281
169 AR6 0.414062 0.775281
170 48N 0.413793 0.802198
171 AN2 0.412698 0.786517
172 M33 0.409449 0.786517
173 PO4 PO4 A A A A PO4 0.408759 0.722222
174 OMR 0.408163 0.866667
175 V3L 0.40458 0.775281
176 BIS 0.402878 0.791209
177 FYA 0.402878 0.786517
178 AT4 0.401575 0.808989
179 5AL 0.401515 0.786517
180 PPS 0.401515 0.729167
181 F2R 0.401316 0.836957
182 AD9 0.4 0.777778
183 8LQ 0.4 0.808989
184 7D3 0.4 0.766667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6OIN; Ligand: MQJ; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6oin.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 3.09278
2 1NU4 MLA 3.09278
3 1NU4 MLA 3.09278
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