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: 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 : 4H6U; Ligand: ACO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4h6u.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4H6U; Ligand: ACO; Similar sites found: 126
This union binding pocket(no: 2) in the query (biounit: 4h6u.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.0003086 0.48788 None
2 1U9L ASN ARG PRO ILE LEU SER LEU 0.01297 0.41659 None
3 2ZR9 DTP 0.01271 0.41034 1.5
4 2WSA 646 0.001261 0.4815 2.5
5 2WSA MYA 0.001261 0.4815 2.5
6 2YNE NHW 0.00161 0.47692 2.5
7 2YNE YNE 0.00161 0.47692 2.5
8 2YNC YNC 0.0003849 0.47116 2.5
9 1M4I COA 0.0009847 0.45433 2.76243
10 1M4I KAN 0.0009847 0.45433 2.76243
11 1M4I PAP 0.0009847 0.45433 2.76243
12 5JPH COA 0.00004429 0.48358 2.77778
13 2IL4 COA 0.00001843 0.52798 2.91262
14 1NF8 BOG 0.001379 0.48013 3
15 2CBZ ATP 0.00198 0.46242 3
16 1G8S MET 0.01224 0.42188 3
17 3PMA SCR 0.008166 0.41946 3
18 1YRE COA 0.001239 0.41778 3.04569
19 1WWZ ACO 0.0000002022 0.60198 3.14465
20 2WPW ACO 0.0000007795 0.59032 3.5
21 2WPX ACO 0.0000005267 0.5441 3.5
22 4PPF FLC 0.0006497 0.49761 3.5
23 4U9W COA 0.00096 0.45833 3.5
24 1IID NHM 0.001216 0.45372 3.5
25 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02627 0.41169 3.5
26 5EOB 5QQ 0.02367 0.40466 3.5
27 4B1X LAB 0.02174 0.40283 3.5
28 4B1Y LAB 0.02252 0.40206 3.5
29 5FVJ ACO 0.0000006937 0.57673 3.61446
30 3TO7 COA 0.0000000594 0.6173 4
31 2FT0 ACO 0.0009929 0.44942 4
32 4UWJ 7L5 0.006004 0.43965 4
33 4UWJ MYA 0.006004 0.43965 4
34 3W5J GDP 0.008072 0.43385 4
35 2X7I CIT 0.01134 0.41276 4
36 5W8E SXZ 0.007359 0.41209 4
37 5W8E ADE 0.007796 0.40979 4
38 4J0Q GDP 0.02074 0.40386 4
39 3BPX SAL 0.006212 0.43847 4.05405
40 2VBQ BSJ 0.000001906 0.45791 4.24242
41 1I1D COA 0.000006909 0.50558 4.34783
42 1I1D 16G 0.00001927 0.44538 4.34783
43 5K04 COA 0.00009739 0.4669 4.5
44 3NHB ADP 0.007608 0.43405 4.5
45 4OVZ P85 0.01615 0.41373 4.5
46 4B47 GDP 0.01843 0.40645 4.5
47 3SK2 GRI 0.01357 0.42056 4.54545
48 1G6H ADP 0.00193 0.47034 5
49 5OCA 9QZ 0.009687 0.41375 5
50 4KVX ACO 0.000000671 0.57505 5.12821
51 2B4B COA 0.000001352 0.55857 5.26316
52 2B4D COA 0.0000006852 0.5568 5.26316
53 4RI1 ACO 0.0008049 0.43218 5.37634
54 3ZJ0 ACO 0.000002767 0.54659 5.5
55 3TE4 ACO 0.00001069 0.50603 5.5
56 3D2M COA 0.000008749 0.46557 5.5
57 1I0B PEL 0.027 0.40859 5.5
58 5TIV A3P 0.01391 0.40799 5.5
59 2NCD ADP 0.024 0.40738 5.5
60 1N71 COA 0.000005447 0.53283 5.55556
61 4KOT CE3 0.00004658 0.40269 5.55556
62 2WMC MGP 0.01785 0.41877 5.61798
63 2CNT COA 0.0000001029 0.60451 5.625
64 4UA3 COA 0.00001155 0.50756 5.6701
65 3R96 ACO 0.00007999 0.50276 5.85106
66 3R96 AMP 0.00007999 0.50276 5.85106
67 1BOB ACO 0.000000006262 0.62391 6
68 4XPL ACO 0.002442 0.42759 6.13497
69 1GHE ACO 0.0000007951 0.56708 6.21469
70 1P0H ACO 0.00001675 0.56051 6.5
71 1P0H COA 0.00001651 0.55989 6.5
72 4C2X NHW 0.0003726 0.47677 6.5
73 1JJ7 ADP 0.002135 0.46623 6.5
74 1JI0 ATP 0.002801 0.4529 6.5
75 3RC3 ANP 0.01148 0.41679 6.5
76 2JDC CAO 0.000003437 0.48617 6.84932
77 4R3L COA 0.002694 0.43713 6.93642
78 5GK9 ACO 0.00000001012 0.65534 7
79 1KUV CA5 0.000004119 0.55146 7
80 2W58 ADP 0.01382 0.42149 7
81 4AG9 COA 0.00006856 0.43011 7.27273
82 4PSW COA 0.0000002679 0.54357 7.5
83 1TV5 N8E 0.001702 0.464 7.5
84 1QSM ACO 0.000002375 0.50818 7.89474
85 3F8K COA 0.00001855 0.50941 8.125
86 2VEZ ACO 0.000004372 0.47196 8.42105
87 2VEZ G6P 0.000003716 0.46818 8.42105
88 1CJW COT 0.000006424 0.53737 8.43373
89 2VZZ SCA 0.000006042 0.46836 8.5
90 3B5J 12D 0.01006 0.42435 8.5
91 4AG5 ADP 0.01891 0.41256 8.5
92 4QC6 30N 0.00006593 0.47409 8.93855
93 4URN NOV 0.003037 0.45109 9
94 4A7W GTP 0.02785 0.4036 9.5
95 4AVB ACO 0.000004883 0.50087 10
96 3WFD AXO 0.008362 0.41283 10.274
97 2ZPA ACO 0.00000004349 0.61742 10.5
98 2ZW5 COA 0.0001125 0.47434 10.5
99 4FFG 0U8 0.02188 0.4093 10.5
100 5H86 BCO 0.0000001809 0.60406 10.7143
101 2HHP FLC 0.0007729 0.45389 11
102 4JGT PYR 0.03196 0.40579 11
103 3U6B GDP 0.02443 0.40027 11
104 1TIQ COA 0.00000005418 0.56128 11.1111
105 2Q4V ACO 0.000000643 0.5276 11.1765
106 2DQA NAG NAG NAG 0.0008614 0.46739 11.2903
107 4NSQ COA 0.000004468 0.54911 11.5
108 1BO4 COA 0.00001122 0.55919 11.9048
109 2OG2 MLI 0.003402 0.43146 12.5
110 4V3I ASP LEU THR ARG PRO 0.01629 0.41801 12.5
111 3B9Q MLI 0.00939 0.41101 12.5
112 2AWN ADP 0.001561 0.47314 13.5
113 4WZ6 ATP 0.006267 0.43732 13.5
114 1CM0 COA 0.0000004466 0.6095 13.6905
115 5HGZ ACO 0.0000000502 0.62039 14
116 3SXN COA 0.00001369 0.51033 14
117 2Y69 CHD 0.004302 0.44692 17.5
118 3G08 FEE 0.03067 0.40009 18.1818
119 1S7N COA 0.0000126 0.51733 19.7802
120 1SKQ GDP 0.01775 0.40727 20
121 1PUA COA 0.000003199 0.54895 25.1534
122 1QSR ACO 0.0000005455 0.57648 25.3086
123 1QSN COA 0.000002436 0.55409 25.3086
124 1Q2D COA 0.000006964 0.49869 25.3086
125 1Q2C COA 0.00006614 0.48402 25.3086
126 2Q4G CIT 0.0203 0.40858 25.5
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