Receptor
PDB id Resolution Class Description Source Keywords
4uuj 2.4 Å NON-ENZYME: IMMUNE POTASSIUM CHANNEL KCSA-FAB WITH TETRAHEXYLAMMONIUM MUS MUSCULUS IMMUNE SYSTEM-METAL TRANSPORT COMPLEX QUATERNARY AMMONIUM PROTEIN-ANTIBODY FAB COMPLEX IONIC CHANNEL ION TRANSPORTPOTASSIUM CHANNEL
Ref.: STRUCTURES OF KCSA IN COMPLEX WITH SYMMETRICAL QUAT AMMONIUM COMPOUNDS REVEAL A HYDROPHOBIC BINDING SIT BIOCHEMISTRY V. 53 5365 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K C:1125;
C:1126;
C:1127;
C:1128;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
XA7 C:1132;
C:1131;
 Valid;
Valid;
 none;
none;
 submit data
354.676 C24 H52 N CCCCC...
F09 C:1135;
C:1136;
C:1134;
A:1220;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
144.254 C9 H20 O CCCCC...
DGA C:1129;
 Invalid;
 none;
 submit data
625.018 C39 H76 O5 CCCCC...
PO4 C:1133;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
CO C:1130;
 Part of Protein;
 none;
 submit data
58.933 Co [Co+2...
IND B:1213;
 Invalid;
 none;
 submit data
117.148 C8 H7 N c1ccc...
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: XA7; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 XA7 1 1
2 TBA 0.545455 0.962963
3 16A 0.428571 0.931035
4 10A 0.413793 0.931035
5 DET 0.4 0.702703
6 LDA 0.4 0.702703
7 DDQ 0.4 0.702703
Similar Ligands (3D)
Ligand no: 1; Ligand: XA7; 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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