-->
Receptor
PDB id Resolution Class Description Source Keywords
1KUY 2.4 Å EC: 2.3.1.87 X-RAY CRYSTALLOGRAPHIC STUDIES OF SEROTONIN N-ACETYLTRANSFER CATALYSIS AND INHIBITION OVIS ARIES ENZYME-INHIBITOR COMPLEX BISUBSTRATE ANALOG ALTERNATE CONFORMATIONS TRANSFERASE
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES OF SEROTONIN N-ACETYLTRANSFERASE CATALYSIS AND INHIBITION. J.MOL.BIOL. V. 317 215 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COT A:901;
Valid;
none;
Ki = 48 nM
967.771 C33 H48 N9 O17 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KUV 2 Å EC: 2.3.1.87 X-RAY CRYSTALLOGRAPHIC STUDIES OF SEROTONIN N-ACETYLTRANSFER CATALYSIS AND INHIBITION OVIS ARIES ENZYME-INHIBITOR COMPLEX BISUBSTRATE ANALOG ALTERNATE CONFORMATIONS TRANSFERASE
Ref.: X-RAY CRYSTALLOGRAPHIC STUDIES OF SEROTONIN N-ACETYLTRANSFERASE CATALYSIS AND INHIBITION. J.MOL.BIOL. V. 317 215 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1L0C - COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
2 1KUX Ki = 340 nM CA3 C36 H54 N9 O17 P3 S CC(C)(CO[P....
3 1KUV Ki = 22 nM CA5 C33 H47 Br N9 O17 P3 S CC(C)(CO[P....
4 1KUY Ki = 48 nM COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
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 1L0C - COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
2 1KUX Ki = 340 nM CA3 C36 H54 N9 O17 P3 S CC(C)(CO[P....
3 1KUV Ki = 22 nM CA5 C33 H47 Br N9 O17 P3 S CC(C)(CO[P....
4 1KUY Ki = 48 nM COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
5 1CJW - COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
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 1L0C - COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
2 1KUX Ki = 340 nM CA3 C36 H54 N9 O17 P3 S CC(C)(CO[P....
3 1KUV Ki = 22 nM CA5 C33 H47 Br N9 O17 P3 S CC(C)(CO[P....
4 1KUY Ki = 48 nM COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
5 1CJW - COT C33 H48 N9 O17 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: COT; Similar ligands found: 120
No: Ligand ECFP6 Tc MDL keys Tc
1 COT 1 1
2 CA3 0.879195 1
3 CA5 0.850649 0.956044
4 SOP 0.795775 0.977273
5 CMC 0.777778 0.977273
6 COF 0.751678 0.955556
7 0FQ 0.75 1
8 NHQ 0.745223 0.988506
9 ACO 0.737931 0.944444
10 CAO 0.736111 0.944444
11 COS 0.736111 0.955056
12 A1S 0.731544 0.977273
13 FYN 0.727891 0.977012
14 4CO 0.727273 0.988636
15 4CA 0.723684 0.988636
16 FAQ 0.723684 0.977273
17 01A 0.722581 0.956044
18 2CP 0.721854 0.966292
19 01K 0.720497 0.977273
20 BCO 0.72 0.955056
21 IVC 0.72 0.965909
22 1VU 0.718121 0.944444
23 CO6 0.718121 0.955056
24 3CP 0.717105 0.977273
25 3KK 0.716216 0.955056
26 0T1 0.715278 0.954545
27 CAA 0.715232 0.965909
28 UOQ 0.713376 0.955556
29 NHW 0.713376 0.955556
30 NHM 0.713376 0.955556
31 DCA 0.713287 0.932584
32 OXK 0.711409 0.955056
33 COK 0.711409 0.955056
34 MC4 0.710526 0.904255
35 SCA 0.710526 0.955056
36 HFQ 0.708861 0.977528
37 MLC 0.708609 0.955056
38 3HC 0.708609 0.965909
39 1HE 0.708609 0.955556
40 BYC 0.705882 0.977273
41 COW 0.705882 0.966292
42 MCA 0.703947 0.944444
43 COA 0.703448 0.977012
44 TGC 0.703226 0.966292
45 2MC 0.701987 0.913979
46 30N 0.70068 0.894737
47 CIC 0.698718 0.977273
48 2NE 0.698718 0.955556
49 CS8 0.696203 0.945055
50 HGG 0.694805 0.955056
51 COO 0.69281 0.955056
52 FCX 0.691275 0.923077
53 0ET 0.689873 0.955556
54 ETB 0.689655 0.9
55 AMX 0.689189 0.965517
56 GRA 0.685897 0.955056
57 HXC 0.685897 0.934066
58 SCO 0.684564 0.954545
59 CMX 0.684564 0.954545
60 1GZ 0.683871 0.944444
61 2KQ 0.683871 0.934066
62 IRC 0.683871 0.965909
63 93M 0.682081 0.988636
64 FAM 0.68 0.933333
65 BCA 0.679487 0.966292
66 MCD 0.677632 0.933333
67 CO8 0.677215 0.934066
68 HAX 0.675497 0.933333
69 1CV 0.675 0.955056
70 CA8 0.673077 0.886598
71 UCC 0.672956 0.934066
72 DCC 0.672956 0.934066
73 MYA 0.672956 0.934066
74 MFK 0.672956 0.934066
75 5F9 0.672956 0.934066
76 ST9 0.672956 0.934066
77 1HA 0.672727 0.955556
78 SCD 0.668831 0.954545
79 1CZ 0.666667 0.944444
80 CA6 0.666667 0.886598
81 WCA 0.664596 0.955556
82 NMX 0.662338 0.884211
83 HDC 0.660494 0.934066
84 CAJ 0.658065 0.933333
85 S0N 0.65625 0.955056
86 YNC 0.652439 0.944444
87 DAK 0.652439 0.966667
88 4KX 0.650307 0.945055
89 YE1 0.649682 0.965909
90 MRR 0.646341 0.934066
91 MRS 0.646341 0.934066
92 93P 0.643678 0.988636
93 8Z2 0.638554 0.923913
94 CCQ 0.625767 0.934783
95 F8G 0.625731 0.914894
96 7L1 0.608974 0.944444
97 UCA 0.597765 0.955556
98 OXT 0.590426 0.914894
99 COD 0.585526 0.965517
100 CO7 0.579268 0.955056
101 JBT 0.561224 0.895833
102 4BN 0.559586 0.914894
103 5TW 0.559586 0.914894
104 ASP ASP ASP ILE CMC NH2 0.546448 0.933333
105 BSJ 0.53886 0.966667
106 HMG 0.522988 0.922222
107 PLM COA 0.517045 0.902174
108 COA PLM 0.517045 0.902174
109 ACE SER ASP ALY THR NH2 COA 0.51269 0.933333
110 191 0.48 0.848485
111 PAP 0.471831 0.793103
112 SFC 0.456989 0.955556
113 RFC 0.456989 0.955556
114 TYM 0.435583 0.818182
115 0WD 0.434524 0.791209
116 PPS 0.432432 0.736842
117 A3P 0.429577 0.781609
118 V1N 0.41875 0.784091
119 WSA 0.418182 0.742268
120 BV8 0.410377 0.882979
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KUV; Ligand: CA5; Similar sites found with APoc: 284
This union binding pocket(no: 1) in the query (biounit: 1kuv.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 1KTG AMP None
3 5CLO NS8 None
4 3A1S GDP None
5 3A3B FMN None
6 1PUA COA 1.22699
7 1QSR ACO 1.23457
8 1QSN COA 1.23457
9 1Q2D COA 1.23457
10 1Q2C COA 1.23457
11 4KOT CE3 1.23457
12 1G8S MET 1.44928
13 2NCD ADP 1.44928
14 1G6H ADP 1.93237
15 1BG2 ADP 1.93237
16 6EDV COA 2.06186
17 2X77 GDP 2.1164
18 6G96 ACO 2.27273
19 4NYT PC 2.41546
20 3SXN COA 2.41546
21 1JJ7 ADP 2.41546
22 5NM7 GLY 2.41546
23 1F9V ADP 2.41546
24 2FT0 ACO 2.41546
25 5XK9 DMA 2.41546
26 1YRE COA 2.53807
27 3PQC GDP 2.5641
28 1QSC ACE TYR PRO ILE GLN GLU THR 2.6178
29 2WJG GDP 2.65957
30 5WUU 7UU 2.8777
31 5MU6 MYA 2.89855
32 5MU6 KFK 2.89855
33 2KIN ADP 2.89855
34 4U9W COA 2.89855
35 4ARU TLA 2.89855
36 1ZED PNP 2.89855
37 5YT0 GDP 2.89855
38 5UIV ADP 2.89855
39 1XMV ADP 2.89855
40 5FG3 GDP 2.89855
41 5NCB JZ3 2.89855
42 3WYA GDP 2.89855
43 4DCT GDP 2.89855
44 3A4M ADP 2.89855
45 5CX6 CDP 2.89855
46 5H7J GCP 2.89855
47 5G6U YJM 2.89855
48 3P2H NOO 2.98507
49 1LVG ADP 3.0303
50 4UA3 COA 3.09278
51 3F8K COA 3.125
52 3K9U ACO 3.14465
53 3R96 AMP 3.19149
54 3R96 ACO 3.19149
55 1SKQ GDP 3.21839
56 2P4T NAP 3.22581
57 2VZZ SCA 3.38164
58 3GD8 GOL 3.38164
59 3NHB ADP 3.38164
60 1N4K I3P 3.38164
61 3B5J 12D 3.38164
62 3COB ADP 3.38164
63 1QHO MAL 3.38164
64 1U0J ADP 3.38164
65 4RUS NAG 3.38164
66 1D2E GDP 3.38164
67 1MKY GDP 3.38164
68 4AG5 ADP 3.38164
69 5T96 79J 3.38164
70 1OXV ANP 3.38164
71 1GHE ACO 3.38983
72 5YGE ACO 3.44828
73 5YGE GLU 3.44828
74 2W58 ADP 3.46535
75 4CRZ ACO 3.4965
76 2Q4V ACO 3.52941
77 2ASF CIT 3.64964
78 1J6X MET 3.75
79 4M6T SAM 3.82514
80 5GK9 ACO 3.86473
81 2WSA 646 3.86473
82 2WSA MYA 3.86473
83 5LKT BCO 3.86473
84 1RRC ADP 3.86473
85 4R2I ANP 3.86473
86 2OG2 MLI 3.86473
87 4KFU ACP 3.86473
88 1B0U ATP 3.86473
89 3RC3 ANP 3.86473
90 3B9Q MLI 3.86473
91 2DPY ADP 3.86473
92 3CNL GNP 3.86473
93 4LYA ATP 3.86473
94 2HZL PYR 3.86473
95 4D1J DGJ 3.86473
96 1VHZ APR 4.0404
97 4URG C2E 4.19162
98 1S9D GDP 4.26829
99 4XPL ACO 4.29448
100 2QN6 GDP 4.30108
101 2R4V GSH 4.34783
102 4FRZ ADP 4.34783
103 5U32 GDP 4.34783
104 1IID NHM 4.34783
105 1RE0 GDP 4.34783
106 4NON GDP 4.34783
107 5W7Q GDP 4.34783
108 1M7G AV2 4.34783
109 1M4I COA 4.41989
110 1M4I KAN 4.41989
111 1M4I PAP 4.41989
112 4R98 GNH 4.42804
113 4QC6 30N 4.46927
114 4JCA CIT 4.79042
115 5K04 COA 4.83092
116 4U00 ADP 4.83092
117 2VVG ADP 4.83092
118 2Y65 ADP 4.83092
119 5M90 JIF 4.83092
120 5W76 GDP 4.83092
121 3X27 TRP 4.83092
122 5W75 GDP 4.83092
123 4RI1 ACO 4.83871
124 1V0C KNC 4.9505
125 1V0C ACO 4.9505
126 4B5P ACO 5
127 1BOB ACO 5.31401
128 4PPF FLC 5.31401
129 2AWN ADP 5.31401
130 2PZE ATP 5.31401
131 3LRE ADP 5.31401
132 5VLQ ANP 5.31401
133 3U6B GDP 5.31401
134 2HCJ GDP 5.31401
135 3ITA AIC 5.31401
136 1D8T GDP 5.31401
137 5JBQ GDP 5.31401
138 5OKT 9XK 5.31401
139 4G5G GDP 5.31401
140 3U6K GDP 5.31401
141 4K7O EKZ 5.35714
142 3N5C GDP 5.55556
143 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 5.59006
144 4R57 ACO 5.68182
145 1U9L ASN ARG PRO ILE LEU SER LEU 5.71429
146 4UYG 73B 5.73248
147 3D2M COA 5.7971
148 4AVB ACO 5.7971
149 4YDS ATP 5.7971
150 3TII ANP 5.7971
151 1T5C ADP 5.7971
152 4DKX GDP 5.7971
153 5GQI ATP 5.7971
154 5O2Z FLC 5.88235
155 4KZV TRE 5.97015
156 1FZQ GDP 6.07735
157 5A7C 5D4 6.19469
158 5W8E SXZ 6.28019
159 5W8E ADE 6.28019
160 1YQT ADP 6.28019
161 2GKS ADP 6.28019
162 1KZL CRM 6.28019
163 5WXU FLC 6.28019
164 1XX6 ADP 6.28272
165 4NSQ COA 6.31579
166 6HT0 GQ8 6.45161
167 3WR7 COA 6.47059
168 5H86 BCO 6.54762
169 1N71 COA 6.66667
170 2O1C PPV 6.66667
171 3NJQ NJQ 6.73575
172 2CBZ ATP 6.76329
173 5TVJ COA 6.76329
174 5TVJ 7LF 6.76329
175 2IZ1 ATR 6.76329
176 4M26 AKG 6.76329
177 4LOC OXM 6.76329
178 1PNF NDG NAG 6.76329
179 2CW6 3HG 6.76329
180 4H6U ACO 7
181 1F6B GDP 7.07071
182 1CM0 COA 7.14286
183 1SVI GDP 7.17949
184 5FVJ ACO 7.22892
185 4WOH 4NP 7.22892
186 5YV5 ADP 7.24638
187 4C2X NHW 7.24638
188 5TSH ADP 7.24638
189 5ZXD ATP 7.24638
190 1W0J ADP 7.24638
191 5A04 BGC 7.24638
192 4IHQ ADP 7.24638
193 2VBQ BSJ 7.27273
194 3W5J GDP 7.35294
195 4BQS ADP 7.38636
196 4WZ6 ATP 7.72947
197 5GVR LMR 7.72947
198 2CXG GLC GLC 7.72947
199 1P0H COA 7.72947
200 3DC4 ADP 7.72947
201 1P0H ACO 7.72947
202 1R0X ATP 7.72947
203 3ZIA ADP 7.72947
204 3EC1 GDP 7.72947
205 2GMP NAG MAN 7.72947
206 2IL4 COA 7.76699
207 5KTC FUH 7.97872
208 5KTC COA 7.97872
209 3TO7 COA 8.21256
210 2YNE NHW 8.21256
211 2YNE YNE 8.21256
212 2YNC YNC 8.21256
213 1JI0 ATP 8.21256
214 3ZKN WZV 8.21256
215 2BDG PBZ 8.21256
216 3UEC ALA ARG TPO LYS 8.21918
217 3RDV ASP SER TRP LYS ASP GLY CYS TYR 8.33333
218 5M04 GDP 8.61111
219 5E5U MLI 8.69565
220 1XPJ TLA 8.73016
221 2B4B COA 8.77193
222 2B4D COA 8.77193
223 1S7N COA 8.79121
224 1SJN DUP 8.82353
225 1RDL MMA 8.84956
226 2JEV NHQ 9.1954
227 5XXS COA 9.66184
228 4B47 GDP 9.66184
229 4I90 CHT 9.66184
230 4P7U 1PS 9.82143
231 2WPW ACO 10.1449
232 3BIY 01K 10.1449
233 2HJ4 PNZ 10.3704
234 2WPX ACO 10.628
235 2D2F ADP 10.628
236 4NTO 1PW 10.628
237 5JPH COA 11.1111
238 2ZFN ACO 11.1111
239 1XP8 AGS 11.1111
240 3CZ7 ACO 11.1111
241 4YMU ATP 11.1111
242 2ZR9 DTP 11.1111
243 1PVC ILE SER GLU VAL 11.5942
244 6BA2 7KM 12.0773
245 1YZG GDP 12.2905
246 2ZW5 COA 12.5604
247 1IYK MYA 12.5604
248 4P3Y GDP 12.6374
249 3TK1 GDP 13.0435
250 1KK1 GNP 13.5266
251 4K30 NLG 13.75
252 1QSM ACO 13.8158
253 4MAF ADX 14.0097
254 4J0Q GDP 14.0097
255 6C0B MLI 14.0097
256 4R3L COA 14.9758
257 3WY9 GDP 15.625
258 4PSW COA 15.7895
259 5W0E 9U4 16.2162
260 1N13 AG2 16.8142
261 2QQC AG2 16.9643
262 5LS7 ACO 17.0732
263 1I4D GDP 17.1875
264 4AG9 COA 17.5758
265 4AG9 16G 17.5758
266 1TIQ COA 18.3333
267 5KF9 NAG 18.5976
268 5KF9 COA 18.5976
269 5KF9 ACO 18.5976
270 5HGZ ACO 20.2899
271 4YJ1 ADP 20.7729
272 3ZJ0 ACO 20.8738
273 5HH0 COA 21
274 1I1D COA 21.118
275 1I1D 16G 21.118
276 2CNT COA 21.25
277 1BO4 COA 21.4286
278 2ZPA ACO 23.6715
279 4UWJ MYA 24.1546
280 4UWJ 7L5 24.1546
281 4KVX ACO 25
282 2JDC CAO 27.3973
283 3H4S ADP 28.1481
284 1WWZ ACO 31.4465
APoc FAQ
Feedback