Receptor
PDB id Resolution Class Description Source Keywords
6NFU 2.09 Å NON-ENZYME: IMMUNE STRUCTURE OF THE KCSA-G77A MUTANT OR THE 2,4-ION BOUND CONFI OF A K+ CHANNEL SELECTIVITY FILTER. MUS MUSCULUS ION CHANNEL MEMBRANE TRANSPORT POTASSIUM CHANNEL MEMBRANEMETAL TRANSPORT
Ref.: STRUCTURE, FUNCTION, AND ION-BINDING PROPERTIES OF K+CHANNEL STABILIZED IN THE 2,4-ION-BOUND CONFIGURA PROC.NATL.ACAD.SCI.USA V. 116 16829 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1EM C:1001;
 Valid;
 none;
 submit data
442.672 C26 H50 O5 CCCCC...
F09 A:2001;
 Invalid;
 none;
 submit data
144.254 C9 H20 O CCCCC...
K C:1003;
C:1002;
C:1004;
C:1005;
 Part of Protein;
Invalid;
Part of Protein;
Invalid;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6NFU 2.09 Å NON-ENZYME: IMMUNE STRUCTURE OF THE KCSA-G77A MUTANT OR THE 2,4-ION BOUND CONFI OF A K+ CHANNEL SELECTIVITY FILTER. MUS MUSCULUS ION CHANNEL MEMBRANE TRANSPORT POTASSIUM CHANNEL MEMBRANEMETAL TRANSPORT
Ref.: STRUCTURE, FUNCTION, AND ION-BINDING PROPERTIES OF K+CHANNEL STABILIZED IN THE 2,4-ION-BOUND CONFIGURA PROC.NATL.ACAD.SCI.USA V. 116 16829 2019
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
2 6NFV - 1EM C26 H50 O5 CCCCCCCCCC....
3 6NFU - 1EM C26 H50 O5 CCCCCCCCCC....
4 2DWE - TBA C16 H36 N CCCC[N+](C....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 67 families.
1 6PXH - DHF C19 H21 N7 O6 c1cc(ccc1C....
2 6C5K Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
3 1QKZ - ALA ASN GLY GLY ALA SER GLY GLN VAL LYS n/a n/a
4 2HVK - TBA C16 H36 N CCCC[N+](C....
5 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
6 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
7 6NFV - 1EM C26 H50 O5 CCCCCCCCCC....
8 6NFU - 1EM C26 H50 O5 CCCCCCCCCC....
9 2DWE - TBA C16 H36 N CCCC[N+](C....
10 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
50% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3U7Y - FLC C6 H5 O7 C(C(=O)[O-....
2 1NC4 - DOF C23 H33 N5 O10 c1cc(ccc1C....
3 6PXH - DHF C19 H21 N7 O6 c1cc(ccc1C....
4 5DS8 - GLY 5CT GLY ALA n/a n/a
5 5DRN - 5CT C10 H23 N3 O3 C(CCNC[C@H....
6 6C5K Kd = 68.5 nM GP1 Z9M KDO KDO KDO n/a n/a
7 3KDM Kd = 0.1 uM TES C19 H28 O2 C[C@]12CC[....
8 1NC2 - DOE C27 H41 N5 O10 S c1cc(ccc1C....
9 2HVK - TBA C16 H36 N CCCC[N+](C....
10 5DUB - GLY 5GG GLY ALA n/a n/a
11 5MES Kd = 0.34 uM 7LT C44 H49 Cl2 N5 O4 CN1CCCN[C@....
12 6FS0 Kd = 0.00017 uM E4W C35 H34 Cl N5 O3 S2 Cc1c-2c(nn....
13 5BJZ - GLC GLC n/a n/a
14 3PGF - GLC GLC n/a n/a
15 1FE8 - NAG C8 H15 N O6 CC(=O)N[C@....
16 3LEV - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
17 1E4X Kd = 25 nM VAL VAL SER HIS PHE ASN ASP n/a n/a
18 4MA7 - P2Z C17 H20 N2 S CN(C)CCCN1....
19 4MA8 - Z80 C17 H19 Cl N2 S CN(C)CCCN1....
20 4DVR - 0LY C17 H24 Br N3 O2 CC1(CC(CC(....
21 4UUJ - XA7 C24 H52 N CCCCCC[N+]....
22 6NFV - 1EM C26 H50 O5 CCCCCCCCCC....
23 6NFU - 1EM C26 H50 O5 CCCCCCCCCC....
24 2DWE - TBA C16 H36 N CCCC[N+](C....
25 1MJJ Kd = 1.83 nM HAL C23 H29 N2 O7 P c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 1EM; Similar ligands found: 84
No: Ligand ECFP6 Tc MDL keys Tc
1 L2C 1 1
2 DDR 1 1
3 DGA 1 1
4 FAW 1 1
5 1EM 1 1
6 LBR 0.86 0.909091
7 TGL 0.744681 0.875
8 2JT 0.711111 0.878788
9 G2A 0.711111 0.878788
10 BQ9 0.688525 0.96875
11 7PH 0.631579 0.697674
12 F57 0.631579 0.697674
13 6PH 0.631579 0.697674
14 LPP 0.631579 0.697674
15 3PH 0.631579 0.697674
16 PX8 0.62069 0.714286
17 PX2 0.62069 0.714286
18 7P9 0.62069 0.697674
19 GYM 0.62 0.852941
20 1QW 0.62 0.852941
21 EKG 0.62 0.852941
22 PA8 0.603448 0.714286
23 8ND 0.603448 0.707317
24 LHG 0.59375 0.704545
25 PGT 0.59375 0.704545
26 M7U 0.569231 0.697674
27 PG8 0.569231 0.704545
28 PD7 0.568965 0.697674
29 CD4 0.5625 0.697674
30 PTY 0.553846 0.607843
31 CDL 0.553846 0.690476
32 8PE 0.553846 0.607843
33 PEV 0.553846 0.607843
34 3PE 0.553846 0.607843
35 PEH 0.553846 0.607843
36 PEF 0.553846 0.607843
37 D21 0.545455 0.681818
38 9PE 0.545455 0.607843
39 PCJ 0.542857 0.638298
40 56S 0.541667 0.606061
41 AGA 0.529412 0.704545
42 OLC 0.525424 0.828571
43 OLB 0.525424 0.828571
44 D3D 0.520548 0.688889
45 PGW 0.520548 0.688889
46 PII 0.514286 0.612245
47 DR9 0.513514 0.688889
48 PGV 0.513514 0.688889
49 44E 0.508475 0.697674
50 P6L 0.506667 0.688889
51 PGK 0.506667 0.659574
52 CN3 0.5 0.697674
53 OZ2 0.5 0.688889
54 MVC 0.5 0.828571
55 NKO 0.491525 0.659091
56 NKN 0.491525 0.659091
57 DGG 0.487179 0.659574
58 P3A 0.487179 0.688889
59 44G 0.484848 0.704545
60 PGM 0.484375 0.681818
61 78M 0.483333 0.828571
62 78N 0.483333 0.828571
63 PIF 0.479452 0.6
64 PVC 0.47541 0.717949
65 DAO FTT 0.474576 0.75
66 PIZ 0.473684 0.612245
67 CN6 0.472222 0.697674
68 1WV 0.466667 0.828571
69 CUY 0.461538 0.677419
70 CNS 0.461538 0.677419
71 6UL 0.461538 0.677419
72 IP9 0.460526 0.612245
73 52N 0.460526 0.6
74 PIO 0.460526 0.6
75 1O2 0.45679 0.704545
76 B7N 0.455696 0.6
77 DGD 0.451219 0.688889
78 3TF 0.451219 0.704545
79 NKP 0.426471 0.644444
80 T80 0.416667 0.757576
81 PJZ 0.416667 0.787879
82 1L2 0.41573 0.704545
83 TWN 0.411765 0.657895
84 T7X 0.402299 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 1EM; 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 : 6NFU; Ligand: 1EM; 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: 6nfu.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6NFU; Ligand: 1EM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6nfu.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6NFU; Ligand: 1EM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6nfu.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6NFU; Ligand: 1EM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 6nfu.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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