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 1 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 1 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 1 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 (2D)
Ligand no: 1; Ligand: COT; Similar ligands found: 142
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 FAQ 0.723684 0.977273
16 4CA 0.723684 0.988636
17 01A 0.722581 0.956044
18 2CP 0.721854 0.966292
19 01K 0.720497 0.977273
20 IVC 0.72 0.965909
21 BCO 0.72 0.955056
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 NHM 0.713376 0.955556
29 UOQ 0.713376 0.955556
30 NHW 0.713376 0.955556
31 DCA 0.713287 0.932584
32 COK 0.711409 0.955056
33 OXK 0.711409 0.955056
34 SCA 0.710526 0.955056
35 MC4 0.710526 0.904255
36 HFQ 0.708861 0.977528
37 MLC 0.708609 0.955056
38 1HE 0.708609 0.955556
39 3HC 0.708609 0.965909
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 YXS 0.688312 0.867347
57 YXR 0.688312 0.867347
58 GRA 0.685897 0.955056
59 HXC 0.685897 0.934066
60 CMX 0.684564 0.954545
61 SCO 0.684564 0.954545
62 KFV 0.683871 0.876289
63 IRC 0.683871 0.965909
64 1GZ 0.683871 0.944444
65 2KQ 0.683871 0.934066
66 93M 0.682081 0.988636
67 FAM 0.68 0.933333
68 BCA 0.679487 0.966292
69 MCD 0.677632 0.933333
70 CO8 0.677215 0.934066
71 HAX 0.675497 0.933333
72 1CV 0.675 0.955056
73 CA8 0.673077 0.886598
74 MYA 0.672956 0.934066
75 UCC 0.672956 0.934066
76 5F9 0.672956 0.934066
77 ST9 0.672956 0.934066
78 MFK 0.672956 0.934066
79 DCC 0.672956 0.934066
80 1HA 0.672727 0.955556
81 SCD 0.668831 0.954545
82 YZS 0.666667 0.867347
83 1CZ 0.666667 0.944444
84 CA6 0.666667 0.886598
85 KGP 0.666667 0.867347
86 WCA 0.664596 0.955556
87 KGJ 0.664516 0.875
88 J5H 0.662577 0.977273
89 NMX 0.662338 0.884211
90 HDC 0.660494 0.934066
91 CAJ 0.658065 0.933333
92 S0N 0.65625 0.955056
93 YNC 0.652439 0.944444
94 DAK 0.652439 0.966667
95 4KX 0.650307 0.945055
96 LCV 0.649682 0.858586
97 SO5 0.649682 0.858586
98 YE1 0.649682 0.965909
99 RMW 0.647399 0.955556
100 MRS 0.646341 0.934066
101 MRR 0.646341 0.934066
102 93P 0.643678 0.988636
103 KGA 0.641509 0.865979
104 8Z2 0.638554 0.923913
105 CCQ 0.625767 0.934783
106 F8G 0.625731 0.914894
107 7L1 0.608974 0.944444
108 UCA 0.597765 0.955556
109 OXT 0.590426 0.914894
110 COD 0.585526 0.965517
111 CO7 0.579268 0.955056
112 N9V 0.568047 0.902174
113 JBT 0.561224 0.895833
114 4BN 0.559586 0.914894
115 5TW 0.559586 0.914894
116 BUA COA 0.550898 0.922222
117 ASP ASP ASP ILE NH2 CMC 0.546448 0.933333
118 BSJ 0.53886 0.966667
119 COA FLC 0.530864 0.943182
120 6NA COA 0.526012 0.902174
121 HMG 0.522988 0.922222
122 MYR COA 0.517045 0.902174
123 PLM COA 0.517045 0.902174
124 DCR COA 0.517045 0.902174
125 EO3 COA 0.517045 0.902174
126 DAO COA 0.517045 0.902174
127 X90 COA 0.517045 0.902174
128 DKA COA 0.517045 0.902174
129 ACE SER ASP ALY THR NH2 COA 0.51269 0.933333
130 MET VAL ASN ALA CMC 0.510204 0.933333
131 ACE MET LEU GLY PRO NH2 COA 0.478469 0.933333
132 PAP 0.471831 0.793103
133 SFC 0.456989 0.955556
134 RFC 0.456989 0.955556
135 TYM 0.435583 0.818182
136 0WD 0.434524 0.791209
137 PPS 0.432432 0.736842
138 A3P 0.429577 0.781609
139 5AD NJS 0.423469 0.913979
140 V1N 0.41875 0.784091
141 WSA 0.418182 0.742268
142 BV8 0.410377 0.882979
Similar Ligands (3D)
Ligand no: 1; Ligand: COT; Similar ligands found: 0
No: Ligand Similarity coefficient
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1kuv.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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