Receptor
PDB id Resolution Class Description Source Keywords
1CJW 1.8 Å EC: 2.-.-.- SEROTONIN N-ACETYLTRANSFERASE COMPLEXED WITH A BISUBSTRATE A OVIS ARIES N-ACETYL TRANSFERASE TRANSFERASE
Ref.: THE STRUCTURAL BASIS OF ORDERED SUBSTRATE BINDING B SEROTONIN N-ACETYLTRANSFERASE: ENZYME COMPLEX AT 1. RESOLUTION WITH A BISUBSTRATE ANALOG. CELL(CAMBRIDGE,MASS.) V. 97 361 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
COT A:400;
Valid;
none;
submit data
967.771 C33 H48 N9 O17 P3 S CC(C)...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CJW 1.8 Å EC: 2.-.-.- SEROTONIN N-ACETYLTRANSFERASE COMPLEXED WITH A BISUBSTRATE A OVIS ARIES N-ACETYL TRANSFERASE TRANSFERASE
Ref.: THE STRUCTURAL BASIS OF ORDERED SUBSTRATE BINDING B SEROTONIN N-ACETYLTRANSFERASE: ENZYME COMPLEX AT 1. RESOLUTION WITH A BISUBSTRATE ANALOG. CELL(CAMBRIDGE,MASS.) V. 97 361 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 269 families.
1 1CJW - 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: COT; Similar ligands found: 120
No: Ligand ECFP6 Tc MDL keys Tc
1 COT 1 1
2 CA3 0.879195 1
3 CA5 0.850649 0.956044
4 SOP 0.795775 0.977273
5 CMC 0.777778 0.977273
6 COF 0.751678 0.955556
7 0FQ 0.75 1
8 NHQ 0.745223 0.988506
9 ACO 0.737931 0.944444
10 CAO 0.736111 0.944444
11 COS 0.736111 0.955056
12 A1S 0.731544 0.977273
13 FYN 0.727891 0.977012
14 4CO 0.727273 0.988636
15 4CA 0.723684 0.988636
16 FAQ 0.723684 0.977273
17 01A 0.722581 0.956044
18 2CP 0.721854 0.966292
19 01K 0.720497 0.977273
20 BCO 0.72 0.955056
21 IVC 0.72 0.965909
22 1VU 0.718121 0.944444
23 CO6 0.718121 0.955056
24 3CP 0.717105 0.977273
25 3KK 0.716216 0.955056
26 0T1 0.715278 0.954545
27 CAA 0.715232 0.965909
28 UOQ 0.713376 0.955556
29 NHW 0.713376 0.955556
30 NHM 0.713376 0.955556
31 DCA 0.713287 0.932584
32 OXK 0.711409 0.955056
33 COK 0.711409 0.955056
34 MC4 0.710526 0.904255
35 SCA 0.710526 0.955056
36 HFQ 0.708861 0.977528
37 MLC 0.708609 0.955056
38 3HC 0.708609 0.965909
39 1HE 0.708609 0.955556
40 BYC 0.705882 0.977273
41 COW 0.705882 0.966292
42 MCA 0.703947 0.944444
43 COA 0.703448 0.977012
44 TGC 0.703226 0.966292
45 2MC 0.701987 0.913979
46 30N 0.70068 0.894737
47 CIC 0.698718 0.977273
48 2NE 0.698718 0.955556
49 CS8 0.696203 0.945055
50 HGG 0.694805 0.955056
51 COO 0.69281 0.955056
52 FCX 0.691275 0.923077
53 0ET 0.689873 0.955556
54 ETB 0.689655 0.9
55 AMX 0.689189 0.965517
56 GRA 0.685897 0.955056
57 HXC 0.685897 0.934066
58 SCO 0.684564 0.954545
59 CMX 0.684564 0.954545
60 1GZ 0.683871 0.944444
61 2KQ 0.683871 0.934066
62 IRC 0.683871 0.965909
63 93M 0.682081 0.988636
64 FAM 0.68 0.933333
65 BCA 0.679487 0.966292
66 MCD 0.677632 0.933333
67 CO8 0.677215 0.934066
68 HAX 0.675497 0.933333
69 1CV 0.675 0.955056
70 CA8 0.673077 0.886598
71 UCC 0.672956 0.934066
72 DCC 0.672956 0.934066
73 MYA 0.672956 0.934066
74 MFK 0.672956 0.934066
75 5F9 0.672956 0.934066
76 ST9 0.672956 0.934066
77 1HA 0.672727 0.955556
78 SCD 0.668831 0.954545
79 1CZ 0.666667 0.944444
80 CA6 0.666667 0.886598
81 WCA 0.664596 0.955556
82 NMX 0.662338 0.884211
83 HDC 0.660494 0.934066
84 CAJ 0.658065 0.933333
85 S0N 0.65625 0.955056
86 YNC 0.652439 0.944444
87 DAK 0.652439 0.966667
88 4KX 0.650307 0.945055
89 YE1 0.649682 0.965909
90 MRR 0.646341 0.934066
91 MRS 0.646341 0.934066
92 93P 0.643678 0.988636
93 8Z2 0.638554 0.923913
94 CCQ 0.625767 0.934783
95 F8G 0.625731 0.914894
96 7L1 0.608974 0.944444
97 UCA 0.597765 0.955556
98 OXT 0.590426 0.914894
99 COD 0.585526 0.965517
100 CO7 0.579268 0.955056
101 JBT 0.561224 0.895833
102 4BN 0.559586 0.914894
103 5TW 0.559586 0.914894
104 ASP ASP ASP ILE CMC NH2 0.546448 0.933333
105 BSJ 0.53886 0.966667
106 HMG 0.522988 0.922222
107 PLM COA 0.517045 0.902174
108 COA PLM 0.517045 0.902174
109 ACE SER ASP ALY THR NH2 COA 0.51269 0.933333
110 191 0.48 0.848485
111 PAP 0.471831 0.793103
112 SFC 0.456989 0.955556
113 RFC 0.456989 0.955556
114 TYM 0.435583 0.818182
115 0WD 0.434524 0.791209
116 PPS 0.432432 0.736842
117 A3P 0.429577 0.781609
118 V1N 0.41875 0.784091
119 WSA 0.418182 0.742268
120 BV8 0.410377 0.882979
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CJW; Ligand: COT; 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: 1cjw.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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