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: 120
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 COW 0.707792 0.966292
16 COF 0.707792 0.955556
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 4CA 0.703226 0.988636
24 FAQ 0.703226 0.977273
25 AMX 0.702703 0.965517
26 COK 0.701987 0.955056
27 OXK 0.701987 0.955056
28 BCO 0.699346 0.955056
29 IVC 0.699346 0.965909
30 1VU 0.697368 0.944444
31 BYC 0.696774 0.977273
32 COO 0.694805 0.955056
33 CAA 0.694805 0.965909
34 MCA 0.694805 0.944444
35 COA 0.693878 0.977012
36 UOQ 0.69375 0.955556
37 NHW 0.69375 0.955556
38 NHM 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 MLC 0.688312 0.955056
47 1HE 0.688312 0.955556
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 CO8 0.679245 0.934066
59 2NE 0.679245 0.955556
60 GRA 0.677215 0.955056
61 1CV 0.677019 0.955056
62 SCO 0.675497 0.954545
63 1GZ 0.675159 0.944444
64 2KQ 0.675159 0.934066
65 HGG 0.675159 0.955056
66 CA8 0.675159 0.886598
67 IRC 0.675159 0.965909
68 5F9 0.675 0.934066
69 ST9 0.675 0.934066
70 MYA 0.675 0.934066
71 DCC 0.675 0.934066
72 MFK 0.675 0.934066
73 UCC 0.675 0.934066
74 1HA 0.674699 0.955556
75 TGC 0.672956 0.966292
76 FAM 0.671053 0.933333
77 SCD 0.670968 0.954545
78 BCA 0.670886 0.966292
79 HFQ 0.668712 0.977528
80 NMX 0.664516 0.884211
81 01K 0.660714 0.977273
82 MRR 0.658537 0.934066
83 MRS 0.658537 0.934066
84 1CZ 0.658385 0.944444
85 WCA 0.656442 0.955556
86 YNC 0.654545 0.944444
87 DAK 0.654545 0.966667
88 HDC 0.652439 0.934066
89 S0N 0.648148 0.955056
90 4KX 0.642424 0.945055
91 YE1 0.641509 0.965909
92 8Z2 0.640719 0.923913
93 93M 0.627778 0.988636
94 F8G 0.618497 0.914894
95 7L1 0.601266 0.944444
96 CCQ 0.598802 0.934783
97 UCA 0.582418 0.955556
98 CO7 0.581818 0.955056
99 COD 0.577922 0.965517
100 OXT 0.575916 0.914894
101 JBT 0.555556 0.895833
102 4BN 0.553846 0.914894
103 5TW 0.553846 0.914894
104 BSJ 0.533333 0.966667
105 COA PLM 0.519774 0.902174
106 PLM COA 0.519774 0.902174
107 HMG 0.508475 0.922222
108 ASP ASP ASP ILE CMC NH2 0.5 0.933333
109 ACE SER ASP ALY THR NH2 COA 0.470588 0.933333
110 PAP 0.465278 0.793103
111 RFC 0.452128 0.955556
112 SFC 0.452128 0.955556
113 191 0.45 0.848485
114 TYM 0.430303 0.818182
115 0WD 0.429412 0.791209
116 PPS 0.426667 0.736842
117 A3P 0.423611 0.781609
118 V1N 0.41358 0.784091
119 BV8 0.413146 0.882979
120 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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