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: 116
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 UOQ 0.682927 0.914894
28 NHM 0.682927 0.914894
29 NHW 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 0T1 0.671053 0.913043
44 COA 0.671053 0.934066
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 UCC 0.664634 0.894737
55 ST9 0.664634 0.894737
56 5F9 0.664634 0.894737
57 MFK 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 AMX 0.658065 0.923077
64 1GZ 0.654321 0.904255
65 COW 0.654321 0.924731
66 IRC 0.654321 0.923913
67 BYC 0.654321 0.934783
68 CMX 0.653846 0.913043
69 SCO 0.653846 0.913043
70 BCA 0.650307 0.924731
71 FAM 0.649682 0.934783
72 1CZ 0.648485 0.904255
73 2NE 0.648485 0.914894
74 CA6 0.647799 0.851485
75 MCD 0.647799 0.893617
76 1CV 0.646707 0.913979
77 HAX 0.64557 0.893617
78 YNC 0.64497 0.904255
79 SCD 0.639752 0.913043
80 WCA 0.636905 0.914894
81 93P 0.636872 0.945652
82 NMX 0.63354 0.848485
83 HDC 0.633136 0.894737
84 YE1 0.631902 0.923913
85 CAJ 0.62963 0.893617
86 DAK 0.625731 0.925532
87 CA8 0.624242 0.851485
88 4KX 0.623529 0.905263
89 MRR 0.619883 0.894737
90 MRS 0.619883 0.894737
91 S0N 0.619048 0.913979
92 8Z2 0.612717 0.885417
93 1HA 0.607955 0.914894
94 F8G 0.601124 0.877551
95 CCQ 0.6 0.895833
96 7L1 0.582822 0.904255
97 UCA 0.575269 0.914894
98 OXT 0.569231 0.877551
99 COD 0.559748 0.923077
100 CO7 0.555556 0.913979
101 5TW 0.54 0.877551
102 4BN 0.54 0.877551
103 JBT 0.526829 0.86
104 ASP ASP ASP ILE CMC NH2 0.526316 0.893617
105 BSJ 0.52 0.925532
106 COA PLM 0.513812 0.864583
107 PLM COA 0.513812 0.864583
108 HMG 0.502762 0.882979
109 ACE SER ASP ALY THR NH2 COA 0.502463 0.893617
110 191 0.461538 0.815534
111 PAP 0.449664 0.758242
112 RFC 0.440415 0.914894
113 SFC 0.440415 0.914894
114 0WD 0.417143 0.757895
115 PPS 0.412903 0.707071
116 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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