Receptor
PDB id Resolution Class Description Source Keywords
1CJW 1.8 Å EC: 2.-.-.- SEROTONIN N-ACETYLTRANSFERASE COMPLEXED WITH A BISUBSTRATE A OVIS ARIES N-ACETYL TRANSFERASE TRANSFERASE
Ref.: THE STRUCTURAL BASIS OF ORDERED SUBSTRATE BINDING B SEROTONIN N-ACETYLTRANSFERASE: ENZYME COMPLEX AT 1. RESOLUTION WITH A BISUBSTRATE ANALOG. CELL(CAMBRIDGE,MASS.) V. 97 361 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COT A:400;
Valid;
none;
submit data
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
1CJW 1.8 Å EC: 2.-.-.- SEROTONIN N-ACETYLTRANSFERASE COMPLEXED WITH A BISUBSTRATE A OVIS ARIES N-ACETYL TRANSFERASE TRANSFERASE
Ref.: THE STRUCTURAL BASIS OF ORDERED SUBSTRATE BINDING B SEROTONIN N-ACETYLTRANSFERASE: ENZYME COMPLEX AT 1. RESOLUTION WITH A BISUBSTRATE ANALOG. CELL(CAMBRIDGE,MASS.) V. 97 361 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 1CJW - 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 : 1CJW; Ligand: COT; Similar sites found with Apoc: 235
This union binding pocket(no: 1) in the query (biounit: 1cjw.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1GXU 2HP None
2 1G6H ADP None
3 3A1S GDP None
4 1QFT HSM None
5 1ZJ6 G3D None
6 1M7G AV2 1.20482
7 5W7Q GDP 1.20482
8 1Q2D COA 1.23457
9 1QSR ACO 1.23457
10 1QSN COA 1.23457
11 1Q2C COA 1.23457
12 2NCD ADP 1.80723
13 5U32 GDP 1.80723
14 1G8S MET 1.80723
15 5W8E SXZ 2.40964
16 5W8E ADE 2.40964
17 2XT3 ADP 2.40964
18 2QN6 GDP 2.40964
19 2CDN ADP 2.40964
20 4YMU ATP 2.40964
21 1U0J ADP 2.40964
22 1BG2 ADP 2.40964
23 2OFW ADX 2.40964
24 2X77 GDP 2.40964
25 3SXN COA 3.01205
26 4QC6 30N 3.01205
27 3PQC GDP 3.01205
28 4CUB GAL NAG 3.01205
29 2WJG GDP 3.01205
30 1YRE COA 3.01205
31 3TK1 GDP 3.01205
32 4QM7 GTP 3.01205
33 5NCB JZ3 3.01205
34 2WHX ADP 3.01205
35 2WIC GNP 3.01205
36 4CRZ ACO 3.4965
37 5YGE ACO 3.61446
38 5YGE GLU 3.61446
39 2Q4V ACO 3.61446
40 4UA3 COA 3.61446
41 2AWN ADP 3.61446
42 1GHE ACO 3.61446
43 2CBZ ATP 3.61446
44 1RRC ADP 3.61446
45 2KIN ADP 3.61446
46 6EDV COA 3.61446
47 4U9W COA 3.61446
48 1LVG ADP 3.61446
49 5YT0 GDP 3.61446
50 4R98 GNH 3.61446
51 4DCT GDP 3.61446
52 3A4M ADP 3.61446
53 5FG3 GDP 3.61446
54 3WYA GDP 3.61446
55 1XMV ADP 3.61446
56 1ZED PNP 3.61446
57 5W76 GDP 3.61446
58 5H7J GCP 3.61446
59 4LYA ATP 3.75671
60 4UYG 73B 3.82166
61 4ONT SIA GAL BGC 3.87597
62 2VZZ SCA 4.21687
63 3GD8 GOL 4.21687
64 3NHB ADP 4.21687
65 1B0U ATP 4.21687
66 1JI0 ATP 4.21687
67 3B5J 12D 4.21687
68 4FRZ ADP 4.21687
69 3COB ADP 4.21687
70 1F9V ADP 4.21687
71 2WPB ZZI 4.21687
72 4AG5 ADP 4.21687
73 1MKY GDP 4.21687
74 1OXV ANP 4.21687
75 1D2E GDP 4.21687
76 5MU6 KFK 4.81928
77 5MU6 MYA 4.81928
78 3TE4 ACO 4.81928
79 4R2I ANP 4.81928
80 2OG2 MLI 4.81928
81 3B9Q MLI 4.81928
82 4KFU ACP 4.81928
83 3RC3 ANP 4.81928
84 5TSH ADP 4.81928
85 4JCA CIT 4.81928
86 2GKS ADP 4.81928
87 5LKT BCO 4.81928
88 4IHQ ADP 4.81928
89 3EC1 GDP 4.81928
90 5TSH ANP 4.81928
91 4BQS ADP 4.81928
92 3H4S ADP 5.18518
93 4K7O EKZ 5.35714
94 1JJ7 ADP 5.42169
95 4RI1 ACO 5.42169
96 1IID NHM 5.42169
97 2Y65 ADP 5.42169
98 1SKQ GDP 5.42169
99 6A20 ADP 5.42169
100 3U6B GDP 5.42169
101 4NON GDP 5.42169
102 2HCJ GDP 5.42169
103 1D8T GDP 5.42169
104 2HT6 GDP 5.42169
105 5JBQ GDP 5.42169
106 4G5G GDP 5.42169
107 3U6K GDP 5.42169
108 3MD0 GDP 5.42169
109 3P7G MAN 5.47945
110 3N5C GDP 5.55556
111 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 5.59006
112 4B5P ACO 6.0241
113 5K04 COA 6.0241
114 4U00 ADP 6.0241
115 1V0C ACO 6.0241
116 1V0C KNC 6.0241
117 2VVG ADP 6.0241
118 2CFC KPC 6.0241
119 5W75 GDP 6.0241
120 5H86 BCO 6.62651
121 1BOB ACO 6.62651
122 4PPF FLC 6.62651
123 2PZE ATP 6.62651
124 2W58 ADP 6.62651
125 3LRE ADP 6.62651
126 1FZQ GDP 6.62651
127 5OKT 9XK 6.62651
128 5EUD 5S6 6.62651
129 5CC2 CKA 6.62651
130 4CVN ADP 6.62651
131 2O1C PPV 6.66667
132 1S9D GDP 6.70732
133 2IL4 COA 6.79612
134 4DKX GDP 6.94444
135 1CM0 COA 7.22892
136 4NSQ COA 7.22892
137 1N71 COA 7.22892
138 3D2M COA 7.22892
139 1XX6 ADP 7.22892
140 1T5C ADP 7.22892
141 4YDS ATP 7.22892
142 5M04 GDP 7.22892
143 4WOH 4NP 7.22892
144 2VBQ BSJ 7.27273
145 2DRC MTX 7.54717
146 2WDQ CBE 7.82609
147 1M4I PAP 7.83133
148 1M4I KAN 7.83133
149 1M4I COA 7.83133
150 2D2F ADP 7.83133
151 1YQT ADP 7.83133
152 5GVR LMR 7.83133
153 5TVJ COA 8.43373
154 5TVJ 7LF 8.43373
155 4H6U ACO 8.43373
156 1SVI GDP 8.43373
157 3DC4 ADP 8.43373
158 3CNL GNP 8.43373
159 1PVC ILE SER GLU VAL 8.43373
160 1F6B GDP 8.43373
161 4LOC OXM 8.43373
162 4QXB OGA 8.82353
163 2B4B COA 9.03614
164 2B4D COA 9.03614
165 5YV5 ADP 9.03614
166 3W5J GDP 9.03614
167 5KTC COA 9.03614
168 5KTC FUH 9.03614
169 4J0Q GDP 9.03614
170 1IZC PYR 9.03614
171 3ZIA ADP 9.03614
172 5ZXD ATP 9.03614
173 1W0J ADP 9.03614
174 2V7Q ATP 9.03614
175 5W3Y ACO 9.03614
176 5W3X ACO 9.03614
177 2CK3 ANP 9.03614
178 2WSA 646 9.63855
179 2WSA MYA 9.63855
180 2JEV NHQ 9.63855
181 4WZ6 ATP 9.63855
182 1S7N COA 9.63855
183 2DPY ADP 9.63855
184 1R0X ATP 9.63855
185 6C0B MLI 9.63855
186 4P7U 1PS 9.82143
187 3TO7 COA 10.241
188 2YNE NHW 10.241
189 2YNE YNE 10.241
190 2YNC YNC 10.241
191 1RE0 GDP 10.241
192 5CK5 GDP 10.241
193 5E5U MLI 10.8434
194 2HJ4 PNZ 10.8434
195 1YRB GDP 10.8434
196 5JPH COA 11.1111
197 5GK9 ACO 11.4458
198 4UWJ 7L5 11.4458
199 4UWJ MYA 11.4458
200 5XXS COA 11.4458
201 3R96 ACO 11.4458
202 3R96 AMP 11.4458
203 4B47 GDP 12.0482
204 3LN9 FLC 12.2302
205 2WPW ACO 12.6506
206 3BIY 01K 12.6506
207 2WPX ACO 13.253
208 1YZG GDP 13.253
209 4K30 NLG 13.75
210 1QSM ACO 13.8158
211 1XP8 AGS 13.8554
212 2ZR9 DTP 13.8554
213 4P3Y GDP 13.8554
214 2ZFN ACO 13.8554
215 3CZ7 ACO 13.8554
216 6BA2 7KM 15.0602
217 4C2X NHW 15.0602
218 3WY9 GDP 15.625
219 1IYK MYA 15.6627
220 4PSW COA 15.7895
221 1KK1 GNP 16.8675
222 5LS7 ACO 17.0732
223 2OBM ADP 17.4699
224 4AG9 COA 17.5758
225 4R3L COA 19.2771
226 1I4D GDP 19.8795
227 1I1D COA 21.118
228 1I1D 16G 21.118
229 4KVX ACO 25
230 5HGZ ACO 25.3012
231 4YJ1 ADP 25.9036
232 5HH0 COA 26.506
233 2CNT COA 28.75
234 2ZPA ACO 29.5181
235 1WWZ ACO 31.4465
Feedback