Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA5 A:901;
Valid;
none;
Ki = 22 nM
1046.67 C33 H47 Br N9 O17 P3 S CC(C)...
MG A:208;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
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: CA5; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 CA5 1 1
2 COT 0.850649 0.956044
3 CA3 0.75 0.956044
4 SOP 0.746667 0.934783
5 CMC 0.741722 0.934783
6 COF 0.717949 0.956522
7 4CO 0.70625 0.945652
8 ACO 0.703947 0.904255
9 NHQ 0.70303 0.945055
10 CAO 0.701987 0.904255
11 COS 0.701987 0.913979
12 01A 0.701863 0.978261
13 01K 0.700599 0.934783
14 A1S 0.698718 0.934783
15 0FQ 0.695652 0.956044
16 FYN 0.694805 0.934066
17 4CA 0.691824 0.945652
18 2CP 0.689873 0.924731
19 IVC 0.687898 0.923913
20 BCO 0.687898 0.913979
21 CO6 0.685897 0.913979
22 1VU 0.685897 0.904255
23 3CP 0.685535 0.934783
24 3KK 0.683871 0.913979
25 CAA 0.683544 0.923913
26 TGC 0.68323 0.924731
27 NHW 0.682927 0.914894
28 UOQ 0.682927 0.914894
29 NHM 0.682927 0.914894
30 FAQ 0.68125 0.934783
31 COK 0.679487 0.913979
32 OXK 0.679487 0.913979
33 SCA 0.679245 0.913979
34 MC4 0.679245 0.867347
35 CIC 0.679012 0.934783
36 HFQ 0.678788 0.935484
37 3HC 0.677215 0.923913
38 MLC 0.677215 0.913979
39 1HE 0.677215 0.914894
40 2KQ 0.675 0.894737
41 93M 0.674157 0.945652
42 MCA 0.672956 0.904255
43 COA 0.671053 0.934066
44 0T1 0.671053 0.913043
45 2MC 0.670886 0.876289
46 DCA 0.668874 0.892473
47 ETB 0.668874 0.861702
48 30N 0.668831 0.858586
49 CO8 0.668712 0.894737
50 GRA 0.666667 0.913979
51 HXC 0.666667 0.894737
52 CS8 0.666667 0.905263
53 MYA 0.664634 0.894737
54 ST9 0.664634 0.894737
55 5F9 0.664634 0.894737
56 MFK 0.664634 0.894737
57 UCC 0.664634 0.894737
58 DCC 0.664634 0.894737
59 HGG 0.664596 0.913979
60 COO 0.6625 0.913979
61 0ET 0.660606 0.914894
62 FCX 0.660256 0.924731
63 YXR 0.658385 0.833333
64 YXS 0.658385 0.833333
65 AMX 0.658065 0.923077
66 1GZ 0.654321 0.904255
67 IRC 0.654321 0.923913
68 KFV 0.654321 0.841584
69 COW 0.654321 0.924731
70 BYC 0.654321 0.934783
71 SCO 0.653846 0.913043
72 CMX 0.653846 0.913043
73 BCA 0.650307 0.924731
74 FAM 0.649682 0.934783
75 2NE 0.648485 0.914894
76 1CZ 0.648485 0.904255
77 MCD 0.647799 0.893617
78 CA6 0.647799 0.851485
79 1CV 0.646707 0.913979
80 HAX 0.64557 0.893617
81 YNC 0.64497 0.904255
82 SCD 0.639752 0.913043
83 KGP 0.6375 0.833333
84 YZS 0.6375 0.833333
85 WCA 0.636905 0.914894
86 93P 0.636872 0.945652
87 KGJ 0.635802 0.84
88 NMX 0.63354 0.848485
89 HDC 0.633136 0.894737
90 YE1 0.631902 0.923913
91 LCV 0.631902 0.825243
92 SO5 0.631902 0.825243
93 CAJ 0.62963 0.893617
94 DAK 0.625731 0.925532
95 CA8 0.624242 0.851485
96 KGA 0.624242 0.831683
97 4KX 0.623529 0.905263
98 MRS 0.619883 0.894737
99 MRR 0.619883 0.894737
100 S0N 0.619048 0.913979
101 J5H 0.616279 0.934783
102 8Z2 0.612717 0.885417
103 1HA 0.607955 0.914894
104 F8G 0.601124 0.877551
105 CCQ 0.6 0.895833
106 7L1 0.582822 0.904255
107 UCA 0.575269 0.914894
108 OXT 0.569231 0.877551
109 COD 0.559748 0.923077
110 CO7 0.555556 0.913979
111 N9V 0.554286 0.864583
112 4BN 0.54 0.877551
113 5TW 0.54 0.877551
114 JBT 0.526829 0.86
115 ASP ASP ASP ILE CMC NH2 0.526316 0.893617
116 BSJ 0.52 0.925532
117 PLM COA 0.513812 0.864583
118 COA PLM 0.513812 0.864583
119 COA FLC 0.508876 0.902174
120 HMG 0.502762 0.882979
121 ACE SER ASP ALY THR NH2 COA 0.502463 0.893617
122 191 0.461538 0.815534
123 PAP 0.449664 0.758242
124 RFC 0.440415 0.914894
125 SFC 0.440415 0.914894
126 0WD 0.417143 0.757895
127 PPS 0.412903 0.707071
128 A3P 0.409396 0.747253
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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