Receptor
PDB id Resolution Class Description Source Keywords
4c1m 2 Å EC: 1.11.2.2 MYELOPEROXIDASE IN COMPLEX WITH THE REVESIBLE INHIBITOR HX1 HOMO SAPIENS OXIDOREDUCTASE HYDROXAMATE
Ref.: POTENT REVERSIBLE INHIBITION OF MYELOPEROXIDASE BY HYDROXAMATES J.BIOL.CHEM. V. 288 36636 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT C:1582;
D:1581;
C:1583;
D:1583;
D:1582;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
CA D:1579;
C:1579;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
HEM A:605;
B:605;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
GOL C:631;
D:631;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
SO4 C:1581;
B:1003;
 Invalid;
Invalid;
 none;
none;
 submit data
96.063 O4 S [O-]S...
NIH A:606;
B:606;
 Valid;
Valid;
 none;
none;
 Kd = 15.8 nM
396.245 C14 H10 F6 N4 O3 c1c(c...
CL C:1580;
D:1580;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
NAG C:1630;
D:2630;
C:1620;
D:2620;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG FUC BMA MAN MAN E:1;
F:1;
 Invalid;
Invalid;
 none;
none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6WY7 2.09 Å EC: 1.11.2.2 CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX COMPOUND-41 A.K.A 7-[1-PHENYL-3-({4-PHENYLBICYCLO[2.2.2]OCTY L}AMINO)PROPYL]-3H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE HOMO SAPIENS MYELOPEROXIDASE MPO OXIDOREDUCTASE
Ref.: DISCOVERY AND STRUCTURE ACTIVITY RELATIONSHIPS OF 7 TRIAZOLOPYRIDINES AS STABLE, SELECTIVE, AND REVERSI INHIBITORS OF MYELOPEROXIDASE. BIOORG.MED.CHEM. V. 28 15723 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4C1M Kd = 15.8 nM NIH C14 H10 F6 N4 O3 c1c(cc(cc1....
2 5WDJ ic50 = 0.084 uM AEY C11 H10 N6 O c1ccc(cc1)....
3 6WXZ ic50 = 141 nM UEY C19 H17 N5 c1ccc(cc1)....
4 6WY7 Kd = 5 nM UFD C28 H32 N6 c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4C1M Kd = 15.8 nM NIH C14 H10 F6 N4 O3 c1c(cc(cc1....
2 5WDJ ic50 = 0.084 uM AEY C11 H10 N6 O c1ccc(cc1)....
3 6WXZ ic50 = 141 nM UEY C19 H17 N5 c1ccc(cc1)....
4 6WY7 Kd = 5 nM UFD C28 H32 N6 c1ccc(cc1)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4C1M Kd = 15.8 nM NIH C14 H10 F6 N4 O3 c1c(cc(cc1....
2 5WDJ ic50 = 0.084 uM AEY C11 H10 N6 O c1ccc(cc1)....
3 6WXZ ic50 = 141 nM UEY C19 H17 N5 c1ccc(cc1)....
4 6WY7 Kd = 5 nM UFD C28 H32 N6 c1ccc(cc1)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NIH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NIH 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: NIH; Similar ligands found: 1
No: Ligand Similarity coefficient
1 QRQ 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6WY7; Ligand: UFD; 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: 6wy7.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6WY7; Ligand: UFD; 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: 6wy7.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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