Receptor
PDB id Resolution Class Description Source Keywords
4UXU 1.71 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF THE HUMAN A NICOTINIC ACETYLCHOLINE RECEPTOR IN COMPLEX WITH METHYLLYCA HOMO SAPIENS TRANSPORT PROTEIN TRANSPORT NEURONAL TYPE NACHR EXTRACELLDOMAIN METHYLLYCACONITINE ANTAGONIST
Ref.: CRYSTAL STRUCTURES OF FREE AND ANTAGONIST-BOUND STA HUMAN ALPHA9 NICOTINIC RECEPTOR EXTRACELLULAR DOMAI NAT.STRUCT.MOL.BIOL. V. 21 976 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLK A:1213;
B:1213;
 Valid;
Valid;
 none;
none;
 submit data
682.8 C37 H50 N2 O10 CC[N@...
EPE B:1214;
B:1216;
A:1214;
A:1215;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
238.305 C8 H18 N2 O4 S C1CN(...
EDO B:1215;
A:1217;
A:1216;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
NAG A:2214;
A:2215;
B:2214;
B:2215;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NA B:1217;
A:1218;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UXU 1.71 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE EXTRACELLULAR DOMAIN OF THE HUMAN A NICOTINIC ACETYLCHOLINE RECEPTOR IN COMPLEX WITH METHYLLYCA HOMO SAPIENS TRANSPORT PROTEIN TRANSPORT NEURONAL TYPE NACHR EXTRACELLDOMAIN METHYLLYCACONITINE ANTAGONIST
Ref.: CRYSTAL STRUCTURES OF FREE AND ANTAGONIST-BOUND STA HUMAN ALPHA9 NICOTINIC RECEPTOR EXTRACELLULAR DOMAI NAT.STRUCT.MOL.BIOL. V. 21 976 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 2XYT Ki = 509.2 nM TC9 C37 H42 N2 O6 C[N@H+]1CC....
2 2YMD Kd = 693 uM SRO C10 H12 N2 O c1cc2c(cc1....
3 4QAC Kd = 0.0004 uM KK3 C17 H19 F3 N4 CC1CCN(CC1....
4 1UW6 Kd = 45.2 nM NCT C10 H14 N2 C[N@@]1CCC....
5 3WTM Kd = 0.1 uM N1Y C10 H11 Cl N4 O2 c1cc(ncc1C....
6 5J5G Kd = 0.03 uM 6GF C23 H22 N6 O COc1ccc(cc....
7 3WTN Kd = 0.091 uM N2Y C9 H11 Cl N4 [H]/N=C1/N....
8 4ALX Ki = 52 nM IZN C16 H21 N O3 CO[C@H]1CC....
9 1UV6 Kd = 7575 nM CCE C6 H15 N2 O2 C[N+](C)(C....
10 5AFH - L0B C22 H27 N O2 CN1[C@@H](....
11 5OUH - L0B C22 H27 N O2 CN1[C@@H](....
12 5AFK ic50 = 132 uM 5VU C11 H12 F2 N2 O c1cc(c(cc1....
13 5AFN ic50 = 34 uM OJD C12 H15 N O c1ccc(cc1)....
14 4UXU - MLK C37 H50 N2 O10 CC[N@]1C[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MLK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 MLK 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: MLK; 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 : 4UXU; Ligand: MLK; 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: 4uxu.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4UXU; Ligand: MLK; 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: 4uxu.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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