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Receptor
PDB id Resolution Class Description Source Keywords
4H6U 2.45 Å EC: 2.3.1.108 TUBULIN ACETYLTRANSFERASE MUTANT DANIO RERIO TRANSFERASE TUBULIN ACETYLTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF TUBULIN ACETYLTRANSFERASE REV CONSERVED CATALYTIC CORE AND THE PLASTICITY OF THE N TERMINUS. J.BIOL.CHEM. V. 287 41569 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACO A:201;
B:201;
Valid;
Valid;
none;
none;
submit data
809.571 C23 H38 N7 O17 P3 S CC(=O...
K A:202;
Part of Protein;
none;
submit data
39.098 K [K+]
PO4 A:203;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H6U 2.45 Å EC: 2.3.1.108 TUBULIN ACETYLTRANSFERASE MUTANT DANIO RERIO TRANSFERASE TUBULIN ACETYLTRANSFERASE
Ref.: CRYSTAL STRUCTURES OF TUBULIN ACETYLTRANSFERASE REV CONSERVED CATALYTIC CORE AND THE PLASTICITY OF THE N TERMINUS. J.BIOL.CHEM. V. 287 41569 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4H6U - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 4HKF - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4H6U - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 4HKF - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 4B5O - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
4 4PK3 ic50 ~ 100 uM ACE SER ASP ALY THR NH2 COA n/a n/a
5 4IF5 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4H6U - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
2 4HKF - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 4B5O - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
4 4PK3 ic50 ~ 100 uM ACE SER ASP ALY THR NH2 COA n/a n/a
5 4IF5 - 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 : 4H6U; Ligand: ACO; Similar sites found with APoc: 261
This union binding pocket(no: 1) in the query (biounit: 4h6u.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 3LN9 FLC None
3 1U9L ASN ARG PRO ILE LEU SER LEU None
4 1MID LAP None
5 1JGS SAL None
6 4V1F BQ1 None
7 1H0A I3P None
8 3KPE TM3 None
9 1WLJ U5P 1.0582
10 1XP8 AGS 1.5
11 2ZR9 DTP 1.5
12 5UC4 83S 1.5
13 4DDY DN6 2
14 4DE3 DN8 2
15 6F3G CJN 2
16 5BYK OAQ 2.3166
17 5BYK A3P 2.3166
18 3N5C GDP 2.46914
19 2WSA MYA 2.5
20 2WSA 646 2.5
21 2YNE NHW 2.5
22 2YNE YNE 2.5
23 2YNC YNC 2.5
24 5X3R 7Y3 2.5
25 2FAH MLA 2.5
26 3A4M ADP 2.5
27 5W6Y TRP 2.5
28 1KK1 GNP 2.5
29 1M4I PAP 2.76243
30 1M4I KAN 2.76243
31 1M4I COA 2.76243
32 1FZQ GDP 2.76243
33 5JPH COA 2.77778
34 4R57 ACO 2.84091
35 2IL4 COA 2.91262
36 5KF9 ACO 3
37 5TVJ 7LF 3
38 5TVJ COA 3
39 2CBZ ATP 3
40 5KF9 COA 3
41 5KF9 NAG 3
42 1IYK MYA 3
43 1G8S MET 3
44 3PMA SCR 3
45 5GVR LMR 3
46 3WY9 GDP 3
47 1NF8 BOG 3
48 1YRE COA 3.04569
49 6EDV COA 3.09278
50 1WWZ ACO 3.14465
51 2WPX ACO 3.5
52 2WPW ACO 3.5
53 2D2F ADP 3.5
54 4PPF FLC 3.5
55 1V0C KNC 3.5
56 1V0C ACO 3.5
57 1IID NHM 3.5
58 4U9W COA 3.5
59 1FX8 BOG 3.5
60 5H4S RAM 3.5
61 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.5
62 5CQG 55C 3.5
63 2GKS ADP 3.5
64 4FRZ ADP 3.5
65 1OXV ANP 3.5
66 3KC1 2T6 3.5
67 3CZ7 ACO 3.5
68 3MN5 LAB 3.5
69 5FVJ ACO 3.61446
70 3K9U ACO 3.77358
71 3TO7 COA 4
72 4U00 ADP 4
73 4UWJ 7L5 4
74 4UWJ MYA 4
75 1B0U ATP 4
76 3W5J GDP 4
77 3EC1 GDP 4
78 4G86 BNT 4
79 2Y65 ADP 4
80 2FT0 ACO 4
81 5W8E SXZ 4
82 5W8E ADE 4
83 2X7I CIT 4
84 4J0Q GDP 4
85 4LY9 1YY 4
86 4LY9 S6P 4
87 4WBD CIT 4
88 3GD8 GOL 4
89 4QM7 GTP 4.09357
90 3PQC GDP 4.10256
91 5URY PAM 4.10959
92 2VBQ BSJ 4.24242
93 1I1D COA 4.34783
94 1I1D 16G 4.34783
95 1YQT ADP 4.5
96 5YV5 ADP 4.5
97 1RRC ADP 4.5
98 5K04 COA 4.5
99 4NTO 1PW 4.5
100 3NHB ADP 4.5
101 3COB ADP 4.5
102 6A20 ADP 4.5
103 4B47 GDP 4.5
104 1RE0 GDP 4.5
105 4OVZ P85 4.5
106 3BOS CDP 4.5
107 3TTM PUT 4.5
108 1S9D GDP 4.5
109 4LOC OXM 4.5
110 2O1V ADP 4.5
111 3SK2 GRI 4.54545
112 3KP6 SAL 4.63576
113 1S14 NOV 4.63918
114 2CJW GDP 4.6875
115 1G6H ADP 5
116 4OHU NAD 5
117 4OHU 2TK 5
118 2WHX ADP 5
119 4RFM 3P6 5
120 1D2E GDP 5
121 1LVG ADP 5.05051
122 4KVX ACO 5.12821
123 2JEV NHQ 5.17241
124 2B4D COA 5.26316
125 2B4B COA 5.26316
126 4RI1 ACO 5.37634
127 3ZJ0 ACO 5.5
128 3TE4 ACO 5.5
129 5XQL C2E 5.5
130 3D2M COA 5.5
131 5OSW DIU 5.5
132 5TSH ADP 5.5
133 3BIY 01K 5.5
134 5TIV A3P 5.5
135 2NCD ADP 5.5
136 1QHO MAL 5.5
137 5LKT BCO 5.5
138 1I0B PEL 5.5
139 1ZGS XMM 5.5
140 1N71 COA 5.55556
141 4KOT CE3 5.55556
142 2CNT COA 5.625
143 4UA3 COA 5.6701
144 2X77 GDP 5.82011
145 3R96 AMP 5.85106
146 3R96 ACO 5.85106
147 1BOB ACO 6
148 2BHW XAT 6
149 6CB2 OLC 6
150 5U32 GDP 6
151 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 6
152 5KTC FUH 6
153 5KTC COA 6
154 4XPL ACO 6.13497
155 1DTL BEP 6.21118
156 1GHE ACO 6.21469
157 1P0H COA 6.5
158 1P0H ACO 6.5
159 5MU6 KFK 6.5
160 5MU6 MYA 6.5
161 4C2X NHW 6.5
162 1JJ7 ADP 6.5
163 1JI0 ATP 6.5
164 4YJ1 ADP 6.5
165 3RC3 ANP 6.5
166 1T5C ADP 6.5
167 1XMV ADP 6.5
168 1MJT NAD 6.5
169 6G96 ACO 6.81818
170 2JDC CAO 6.84932
171 4R3L COA 6.93642
172 5GK9 ACO 7
173 1KUV CA5 7
174 4KFU ACP 7
175 1SJD NPG 7
176 2W58 ADP 7
177 1U0J ADP 7
178 5CX6 CDP 7
179 2ZFN ACO 7
180 4AG9 COA 7.27273
181 4PSW COA 7.5
182 6BA2 7KM 7.5
183 5UIV ADP 7.5
184 3HSS MLA 7.5
185 1TV5 N8E 7.5
186 5YT0 GDP 7.5
187 5FG3 GDP 7.5
188 1M7G AV2 7.5
189 1F6B GDP 7.57576
190 3WR7 COA 7.64706
191 6C0B PAM 7.69231
192 1QSM ACO 7.89474
193 6BMS POV 8
194 5AZC PGT 8
195 4Q0A 4OA 8
196 5JBE GLC GLC GLC GLC GLC 8
197 5ZXD ATP 8
198 3F8K COA 8.125
199 1CJW COT 8.43373
200 4R2I ANP 8.5
201 2VZZ SCA 8.5
202 3B5J 12D 8.5
203 4AG5 ADP 8.5
204 4QC6 30N 8.93855
205 4URN NOV 9
206 1F9V ADP 9
207 3TK1 GDP 9.5
208 2HT6 GDP 9.77011
209 4AVB ACO 10
210 5XJ7 87O 10
211 5IM3 DTP 10
212 2ZPA ACO 10.5
213 2ZW5 COA 10.5
214 4FFG 0U8 10.5
215 5H86 BCO 10.7143
216 2HHP FLC 11
217 3NB0 G6P 11
218 3U6B GDP 11
219 4P3Y GDP 11
220 1TIQ COA 11.1111
221 2Q4V ACO 11.1765
222 2DQA NAG NAG NAG 11.2903
223 5XXS COA 11.3636
224 4NSQ COA 11.5
225 4YMU ATP 11.5
226 1BO4 COA 11.9048
227 5E5U MLI 12
228 3W68 4PT 12
229 2OG2 MLI 12.5
230 3B9Q MLI 12.5
231 4V3I ASP LEU THR ARG PRO 12.5
232 4CRZ ACO 12.5874
233 2AWN ADP 13.5
234 4WZ6 ATP 13.5
235 2PZE ATP 13.5
236 1CM0 COA 13.6905
237 5LS7 ACO 13.7255
238 5HGZ ACO 14
239 5HH0 COA 14
240 3SXN COA 14
241 2CDN ADP 14.5
242 1R0X ATP 14.5
243 1XX6 ADP 14.6597
244 4PYA 2X3 16.1491
245 2KIN ADP 16.5
246 3H4S ADP 17.037
247 2Y69 CHD 17.5
248 5YGE ACO 18.3908
249 5YGE GLU 18.3908
250 4L9Z OXL 19
251 1HBK MYR 19.1011
252 1S7N COA 19.7802
253 1SKQ GDP 20
254 3QVV 3QV 24
255 1PUA COA 25.1534
256 1QSN COA 25.3086
257 1Q2D COA 25.3086
258 1QSR ACO 25.3086
259 1Q2C COA 25.3086
260 2HCJ GDP 27.027
261 4OGQ 7PH 29.4118
Pocket No.: 2; Query (leader) PDB : 4H6U; Ligand: ACO; Similar sites found with APoc: 48
This union binding pocket(no: 2) in the query (biounit: 4h6u.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4WOH 4NP None
2 3RF4 FUN None
3 4OKE AMP 1.78571
4 4RYV ZEA 1.93548
5 4PX9 ADP 2.5
6 1UCD U5P 2.63158
7 4WGF HX2 3
8 4YKI GLY 3
9 1SO2 666 3
10 5M04 GDP 3
11 5NM7 GLY 3.5
12 5EOB 5QQ 3.5
13 4B1X LAB 3.5
14 3F8D FAD 3.5
15 1BG2 ADP 4
16 3BPX SAL 4.05405
17 6DWI HD4 4.5
18 5OCA 9QZ 5
19 6BWL UDP 5
20 1HFU NAG NDG 5.5
21 3G3N TC8 5.5
22 5Y02 HBX 5.60748
23 2WMC MGP 5.61798
24 4DW4 U5P 5.98802
25 5B25 4QJ 6
26 5CX8 RP3 6
27 4D1J DGJ 6
28 4WO4 JLS 7
29 5W7B MYR 7.5
30 3HQ9 OXL 8
31 2WOR 2AN 9
32 3HUJ AGH 9
33 1GNI OLA 9.5
34 3ECN IBM 9.5
35 4A7W GTP 9.5
36 5IJJ I6P 9.89583
37 2BCG GER 10
38 3L9R L9R 10.2041
39 3WFD AXO 10.274
40 4JGT PYR 11
41 1XX4 BAM 12
42 1NU4 MLA 13.4021
43 5ZCO CHD 13.6986
44 5Z84 CHD 13.6986
45 5ZZA LAB 15.7025
46 3RUG DB6 18.1818
47 3G08 FEE 18.1818
48 2Q4G CIT 25.5
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