Receptor
PDB id Resolution Class Description Source Keywords
1KUX 1.8 Å EC: 2.3.1.87 X-RAY CRYSTALLOGRAPHIC STUDIES OF SEROTONIN N- ACETYLTRANSFERASE 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
CA3 A:900;
Valid;
none;
Ki = 340 nM
1009.85 C36 H54 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: CA3; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 CA3 1 1
2 COT 0.879195 1
3 3CP 0.765101 0.977273
4 CA5 0.75 0.956044
5 SOP 0.748299 0.977273
6 A1S 0.744966 0.977273
7 CMC 0.731544 0.977273
8 ACO 0.727891 0.944444
9 COS 0.726027 0.955056
10 CAO 0.726027 0.944444
11 FYN 0.718121 0.977012
12 2CP 0.712418 0.966292
13 CIC 0.711538 0.977273
14 CO6 0.708609 0.955056
15 COF 0.707792 0.955556
16 COW 0.707792 0.966292
17 0FQ 0.707006 1
18 3KK 0.706667 0.955056
19 0T1 0.705479 0.954545
20 93P 0.704142 0.988636
21 2MC 0.703947 0.913979
22 DCA 0.703448 0.932584
23 FAQ 0.703226 0.977273
24 4CA 0.703226 0.988636
25 AMX 0.702703 0.965517
26 COK 0.701987 0.955056
27 OXK 0.701987 0.955056
28 IVC 0.699346 0.965909
29 BCO 0.699346 0.955056
30 1VU 0.697368 0.944444
31 BYC 0.696774 0.977273
32 COO 0.694805 0.955056
33 MCA 0.694805 0.944444
34 CAA 0.694805 0.965909
35 COA 0.693878 0.977012
36 NHW 0.69375 0.955556
37 NHM 0.69375 0.955556
38 UOQ 0.69375 0.955556
39 CAJ 0.69281 0.933333
40 0ET 0.691824 0.955556
41 30N 0.691275 0.894737
42 SCA 0.690323 0.955056
43 MC4 0.690323 0.904255
44 HAX 0.688742 0.933333
45 3HC 0.688312 0.965909
46 1HE 0.688312 0.955556
47 MLC 0.688312 0.955056
48 HXC 0.687898 0.934066
49 CS8 0.6875 0.945055
50 CMX 0.686667 0.954545
51 4CO 0.685535 0.988636
52 NHQ 0.682927 0.988506
53 FCX 0.682119 0.923077
54 01A 0.68125 0.956044
55 ETB 0.680272 0.9
56 MCD 0.679739 0.933333
57 CA6 0.679739 0.886598
58 YXR 0.679487 0.867347
59 YXS 0.679487 0.867347
60 CO8 0.679245 0.934066
61 2NE 0.679245 0.955556
62 GRA 0.677215 0.955056
63 1CV 0.677019 0.955056
64 SCO 0.675497 0.954545
65 CA8 0.675159 0.886598
66 IRC 0.675159 0.965909
67 KFV 0.675159 0.876289
68 HGG 0.675159 0.955056
69 1GZ 0.675159 0.944444
70 2KQ 0.675159 0.934066
71 MYA 0.675 0.934066
72 DCC 0.675 0.934066
73 5F9 0.675 0.934066
74 UCC 0.675 0.934066
75 ST9 0.675 0.934066
76 MFK 0.675 0.934066
77 1HA 0.674699 0.955556
78 TGC 0.672956 0.966292
79 FAM 0.671053 0.933333
80 SCD 0.670968 0.954545
81 BCA 0.670886 0.966292
82 HFQ 0.668712 0.977528
83 NMX 0.664516 0.884211
84 01K 0.660714 0.977273
85 MRR 0.658537 0.934066
86 MRS 0.658537 0.934066
87 1CZ 0.658385 0.944444
88 KGP 0.658065 0.867347
89 YZS 0.658065 0.867347
90 WCA 0.656442 0.955556
91 KGJ 0.656051 0.875
92 J5H 0.654545 0.977273
93 DAK 0.654545 0.966667
94 YNC 0.654545 0.944444
95 HDC 0.652439 0.934066
96 S0N 0.648148 0.955056
97 4KX 0.642424 0.945055
98 LCV 0.641509 0.858586
99 YE1 0.641509 0.965909
100 SO5 0.641509 0.858586
101 8Z2 0.640719 0.923913
102 KGA 0.63354 0.865979
103 93M 0.627778 0.988636
104 F8G 0.618497 0.914894
105 7L1 0.601266 0.944444
106 CCQ 0.598802 0.934783
107 UCA 0.582418 0.955556
108 CO7 0.581818 0.955056
109 COD 0.577922 0.965517
110 OXT 0.575916 0.914894
111 JBT 0.555556 0.895833
112 4BN 0.553846 0.914894
113 5TW 0.553846 0.914894
114 N9V 0.552326 0.902174
115 BSJ 0.533333 0.966667
116 COA FLC 0.52439 0.943182
117 PLM COA 0.519774 0.902174
118 COA PLM 0.519774 0.902174
119 HMG 0.508475 0.922222
120 ASP ASP ASP ILE CMC NH2 0.5 0.933333
121 ACE SER ASP ALY THR NH2 COA 0.470588 0.933333
122 PAP 0.465278 0.793103
123 RFC 0.452128 0.955556
124 SFC 0.452128 0.955556
125 191 0.45 0.848485
126 TYM 0.430303 0.818182
127 0WD 0.429412 0.791209
128 PPS 0.426667 0.736842
129 A3P 0.423611 0.781609
130 V1N 0.41358 0.784091
131 BV8 0.413146 0.882979
132 BVT 0.402778 0.893617
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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