Receptor
PDB id Resolution Class Description Source Keywords
7AMD 2.25 Å EC: 2.3.1.6 IN SITU ASSEMBLY OF CHOLINE ACETYLTRANSFERASE LIGANDS BY A HYDROTHIOLATION REACTION REVEALS KEY DETERMINANTS FOR INHIBD ESIGN HOMO SAPIENS CHAT INHIBITOR AVP HYDROTHIOLATION TRANSFERASE
Ref.: IN SITU ASSEMBLY OF CHOLINE ACETYLTRANSFERASE LIGAN HYDROTHIOLATION REACTION REVEALS KEY DETERMINANTS F INHIBITOR DESIGN. ANGEW.CHEM.INT.ED.ENGL. 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:702;
A:703;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
RMW A:701;
 Valid;
 none;
 Kd = 0.000000064 M
1013.86 C39 H52 N8 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
7AMD 2.25 Å EC: 2.3.1.6 IN SITU ASSEMBLY OF CHOLINE ACETYLTRANSFERASE LIGANDS BY A HYDROTHIOLATION REACTION REVEALS KEY DETERMINANTS FOR INHIBD ESIGN HOMO SAPIENS CHAT INHIBITOR AVP HYDROTHIOLATION TRANSFERASE
Ref.: IN SITU ASSEMBLY OF CHOLINE ACETYLTRANSFERASE LIGAN HYDROTHIOLATION REACTION REVEALS KEY DETERMINANTS F INHIBITOR DESIGN. ANGEW.CHEM.INT.ED.ENGL. 2020
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2FY3 - CHT C5 H14 N O C[N+](C)(C....
2 2FY4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 7AMD Kd = 0.000000064 M RMW C39 H52 N8 O16 P3 S CC(C)(COP(....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2FY3 - CHT C5 H14 N O C[N+](C)(C....
2 2FY4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 7AMD Kd = 0.000000064 M RMW C39 H52 N8 O16 P3 S CC(C)(COP(....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1T7Q - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1T7O - 152 C7 H16 N O3 C[N+](C)(C....
3 1NDI - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2H3U - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 2H3W - HC5 C13 H26 N O4 CCCCCC(=O)....
6 1NDF - 152 C7 H16 N O3 C[N+](C)(C....
7 2H3P - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 2FY3 - CHT C5 H14 N O C[N+](C)(C....
9 2FY4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 7AMD Kd = 0.000000064 M RMW C39 H52 N8 O16 P3 S CC(C)(COP(....
11 2DEB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 2FW3 - BUI C22 H45 N3 O3 CCCCCCCCCC....
13 4EYW - L0R C23 H26 N2 O3 c1ccc(cc1)....
14 4EPH - BOG C14 H28 O6 CCCCCCCCO[....
15 2RCU ic50 = 210 nM BUJ C23 H46 N2 O3 CCCCCCCCCC....
16 4EP9 - 0RD C24 H21 Cl N2 O6 S Cc1cc(cc2c....
17 1S5O - 152 C7 H16 N O3 C[N+](C)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RMW; Similar ligands found: 138
No: Ligand ECFP6 Tc MDL keys Tc
1 RMW 1 1
2 CAO 0.713333 0.923913
3 COS 0.701987 0.934066
4 1HA 0.694611 0.956044
5 ACO 0.69281 0.945055
6 FAQ 0.691824 0.977528
7 SOP 0.690323 0.934066
8 COK 0.690323 0.934066
9 OXK 0.690323 0.955556
10 A1S 0.687898 0.934066
11 CMC 0.685897 0.934066
12 COW 0.685535 0.966667
13 3CP 0.685535 0.934066
14 3KK 0.683871 0.955556
15 FYN 0.683871 0.955056
16 COA 0.682119 0.955056
17 0T1 0.682119 0.933333
18 4CA 0.68125 0.945055
19 DCA 0.68 0.912088
20 BCO 0.677215 0.955556
21 1VU 0.675159 0.945055
22 CO6 0.675159 0.955556
23 COF 0.675 0.913979
24 BYC 0.675 0.977528
25 2KQ 0.675 0.934783
26 CAA 0.672956 0.966292
27 COO 0.672956 0.955556
28 2MC 0.670886 0.914894
29 30N 0.668831 0.876289
30 SCA 0.66875 0.955556
31 2CP 0.66875 0.923913
32 2NE 0.668712 0.956044
33 1CV 0.666667 0.955556
34 MLC 0.666667 0.955556
35 1HE 0.666667 0.956044
36 3HC 0.666667 0.966292
37 IVC 0.666667 0.966292
38 J5H 0.664671 0.977528
39 0FQ 0.664634 0.955556
40 HGG 0.664596 0.955556
41 KFV 0.664596 0.896907
42 CMX 0.664516 0.933333
43 SCO 0.664516 0.933333
44 TGC 0.662577 0.945055
45 MCA 0.6625 0.945055
46 BCA 0.660494 0.966667
47 FCX 0.660256 0.903226
48 CIC 0.658537 0.934066
49 YXR 0.658385 0.868687
50 MC4 0.658385 0.925532
51 YXS 0.658385 0.868687
52 AMX 0.658065 0.94382
53 ETB 0.657895 0.901099
54 GRA 0.656442 0.955556
55 HXC 0.656442 0.934783
56 IRC 0.654321 0.966292
57 1GZ 0.654321 0.966667
58 01A 0.650602 0.914894
59 0ET 0.650602 0.913979
60 CAJ 0.65 0.913043
61 SCD 0.65 0.933333
62 FAM 0.649682 0.913043
63 CA3 0.649425 0.955556
64 CO8 0.648485 0.934783
65 S0N 0.648485 0.934066
66 CA6 0.647799 0.868687
67 MCD 0.647799 0.913043
68 KGP 0.647799 0.868687
69 YZS 0.647799 0.868687
70 COT 0.647399 0.955556
71 CS8 0.646707 0.924731
72 HAX 0.64557 0.913043
73 MYA 0.644578 0.934783
74 UCC 0.644578 0.934783
75 4CO 0.644578 0.945055
76 ST9 0.644578 0.934783
77 DCC 0.644578 0.934783
78 MFK 0.644578 0.934783
79 5F9 0.644578 0.934783
80 CA8 0.644172 0.887755
81 KGA 0.644172 0.867347
82 NMX 0.64375 0.885417
83 NHQ 0.643275 0.944444
84 HDC 0.642857 0.934783
85 NHW 0.642857 0.913979
86 UOQ 0.642857 0.913979
87 NHM 0.642857 0.913979
88 SO5 0.641975 0.86
89 LCV 0.641975 0.86
90 YE1 0.641975 0.944444
91 HFQ 0.639053 0.934783
92 1CZ 0.638554 0.945055
93 KGJ 0.635802 0.876289
94 4KX 0.633136 0.945652
95 MRS 0.629412 0.934783
96 MRR 0.629412 0.934783
97 93P 0.627778 0.945055
98 WCA 0.627219 0.956044
99 8Z2 0.622093 0.924731
100 F8G 0.619318 0.915789
101 DAK 0.616279 0.967033
102 YNC 0.616279 0.945055
103 01K 0.613636 0.934066
104 93M 0.610811 0.945055
105 CCQ 0.6 0.956522
106 CA5 0.595628 0.914894
107 OXT 0.59375 0.93617
108 UCA 0.575269 0.956044
109 7L1 0.573171 0.945055
110 COD 0.56962 0.94382
111 CO7 0.564706 0.955556
112 JBT 0.557214 0.896907
113 4BN 0.547739 0.915789
114 5TW 0.547739 0.915789
115 BUA COA 0.546512 0.944444
116 COA FLC 0.545455 0.94382
117 N9V 0.536723 0.903226
118 6NA COA 0.531073 0.923913
119 HMG 0.52809 0.944444
120 DAO COA 0.522222 0.923913
121 DKA COA 0.522222 0.923913
122 PLM COA 0.522222 0.923913
123 EO3 COA 0.522222 0.923913
124 DCR COA 0.522222 0.923913
125 MYR COA 0.522222 0.923913
126 X90 COA 0.522222 0.923913
127 BSJ 0.52 0.924731
128 ASP ASP ASP ILE NH2 CMC 0.510417 0.913043
129 ACE SER ASP ALY THR NH2 COA 0.487805 0.913043
130 MET VAL ASN ALA CMC 0.463768 0.934066
131 PAP 0.449664 0.775281
132 RFC 0.447917 0.977778
133 SFC 0.447917 0.977778
134 5AD NJS 0.43 0.935484
135 ACE MET LEU GLY PRO NH2 COA 0.429864 0.934066
136 0WD 0.425287 0.774194
137 PPS 0.412903 0.721649
138 A3P 0.409396 0.764045
Similar Ligands (3D)
Ligand no: 1; Ligand: RMW; 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 : 7AMD; Ligand: RMW; 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: 7amd.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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