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 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: CA3; Similar ligands found: 142
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 CAO 0.726027 0.944444
10 COS 0.726027 0.955056
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 OXK 0.701987 0.955056
27 COK 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 MCA 0.694805 0.944444
33 CAA 0.694805 0.965909
34 COO 0.694805 0.955056
35 COA 0.693878 0.977012
36 UOQ 0.69375 0.955556
37 NHM 0.69375 0.955556
38 NHW 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 1HE 0.688312 0.955556
46 3HC 0.688312 0.965909
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 IRC 0.675159 0.965909
66 2KQ 0.675159 0.934066
67 HGG 0.675159 0.955056
68 KFV 0.675159 0.876289
69 CA8 0.675159 0.886598
70 1GZ 0.675159 0.944444
71 DCC 0.675 0.934066
72 MFK 0.675 0.934066
73 MYA 0.675 0.934066
74 UCC 0.675 0.934066
75 ST9 0.675 0.934066
76 5F9 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 YZS 0.658065 0.867347
89 KGP 0.658065 0.867347
90 WCA 0.656442 0.955556
91 KGJ 0.656051 0.875
92 DAK 0.654545 0.966667
93 YNC 0.654545 0.944444
94 J5H 0.654545 0.977273
95 HDC 0.652439 0.934066
96 RMW 0.649425 0.955556
97 S0N 0.648148 0.955056
98 4KX 0.642424 0.945055
99 YE1 0.641509 0.965909
100 LCV 0.641509 0.858586
101 SO5 0.641509 0.858586
102 8Z2 0.640719 0.923913
103 KGA 0.63354 0.865979
104 93M 0.627778 0.988636
105 F8G 0.618497 0.914894
106 7L1 0.601266 0.944444
107 CCQ 0.598802 0.934783
108 UCA 0.582418 0.955556
109 CO7 0.581818 0.955056
110 COD 0.577922 0.965517
111 OXT 0.575916 0.914894
112 JBT 0.555556 0.895833
113 5TW 0.553846 0.914894
114 4BN 0.553846 0.914894
115 N9V 0.552326 0.902174
116 BUA COA 0.535294 0.922222
117 BSJ 0.533333 0.966667
118 6NA COA 0.528736 0.902174
119 COA FLC 0.52439 0.943182
120 DAO COA 0.519774 0.902174
121 EO3 COA 0.519774 0.902174
122 MYR COA 0.519774 0.902174
123 X90 COA 0.519774 0.902174
124 DCR COA 0.519774 0.902174
125 DKA COA 0.519774 0.902174
126 PLM COA 0.519774 0.902174
127 HMG 0.508475 0.922222
128 ASP ASP ASP ILE NH2 CMC 0.5 0.933333
129 ACE SER ASP ALY THR NH2 COA 0.470588 0.933333
130 MET VAL ASN ALA CMC 0.46798 0.933333
131 PAP 0.465278 0.793103
132 RFC 0.452128 0.955556
133 SFC 0.452128 0.955556
134 ACE MET LEU GLY PRO NH2 COA 0.439815 0.933333
135 TYM 0.430303 0.818182
136 0WD 0.429412 0.791209
137 PPS 0.426667 0.736842
138 5AD NJS 0.426396 0.913979
139 A3P 0.423611 0.781609
140 V1N 0.41358 0.784091
141 BV8 0.413146 0.882979
142 BVT 0.402778 0.893617
Similar Ligands (3D)
Ligand no: 1; Ligand: CA3; 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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