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 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: CA5; Similar ligands found: 138
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 COS 0.701987 0.913979
11 CAO 0.701987 0.904255
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 1VU 0.685897 0.904255
22 CO6 0.685897 0.913979
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 NHM 0.682927 0.914894
29 UOQ 0.682927 0.914894
30 FAQ 0.68125 0.934783
31 OXK 0.679487 0.913979
32 COK 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 MLC 0.677215 0.913979
38 1HE 0.677215 0.914894
39 3HC 0.677215 0.923913
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 ETB 0.668874 0.861702
47 DCA 0.668874 0.892473
48 30N 0.668831 0.858586
49 CO8 0.668712 0.894737
50 CS8 0.666667 0.905263
51 HXC 0.666667 0.894737
52 GRA 0.666667 0.913979
53 MFK 0.664634 0.894737
54 DCC 0.664634 0.894737
55 UCC 0.664634 0.894737
56 MYA 0.664634 0.894737
57 ST9 0.664634 0.894737
58 5F9 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 KFV 0.654321 0.841584
67 COW 0.654321 0.924731
68 BYC 0.654321 0.934783
69 IRC 0.654321 0.923913
70 1GZ 0.654321 0.904255
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 1CZ 0.648485 0.904255
76 2NE 0.648485 0.914894
77 CA6 0.647799 0.851485
78 MCD 0.647799 0.893617
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 YZS 0.6375 0.833333
84 KGP 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 SO5 0.631902 0.825243
91 LCV 0.631902 0.825243
92 YE1 0.631902 0.923913
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 MRR 0.619883 0.894737
99 MRS 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 RMW 0.595628 0.914894
107 7L1 0.582822 0.904255
108 UCA 0.575269 0.914894
109 OXT 0.569231 0.877551
110 COD 0.559748 0.923077
111 CO7 0.555556 0.913979
112 N9V 0.554286 0.864583
113 5TW 0.54 0.877551
114 4BN 0.54 0.877551
115 BUA COA 0.528736 0.882979
116 JBT 0.526829 0.86
117 ASP ASP ASP ILE NH2 CMC 0.526316 0.893617
118 BSJ 0.52 0.925532
119 6NA COA 0.513967 0.864583
120 DCR COA 0.513812 0.864583
121 PLM COA 0.513812 0.864583
122 DAO COA 0.513812 0.864583
123 EO3 COA 0.513812 0.864583
124 X90 COA 0.513812 0.864583
125 DKA COA 0.513812 0.864583
126 MYR COA 0.513812 0.864583
127 COA FLC 0.508876 0.902174
128 HMG 0.502762 0.882979
129 ACE SER ASP ALY THR NH2 COA 0.502463 0.893617
130 MET VAL ASN ALA CMC 0.485294 0.893617
131 ACE MET LEU GLY PRO NH2 COA 0.456221 0.893617
132 PAP 0.449664 0.758242
133 RFC 0.440415 0.914894
134 SFC 0.440415 0.914894
135 0WD 0.417143 0.757895
136 PPS 0.412903 0.707071
137 A3P 0.409396 0.747253
138 5AD NJS 0.401961 0.876289
Similar Ligands (3D)
Ligand no: 1; Ligand: CA5; 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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