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;
ic50 = 5 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 D:2640;
C:1640;
Invalid;
Invalid;
none;
none;
submit data n/a n/a n/a n/a
View in 3D viewer
90% Homology Family
Leader
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
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4C1M ic50 = 5 nM NIH C14 H10 F6 N4 O3 c1c(cc(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4C1M ic50 = 5 nM NIH C14 H10 F6 N4 O3 c1c(cc(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4C1M ic50 = 5 nM NIH C14 H10 F6 N4 O3 c1c(cc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NIH; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NIH 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C1M; Ligand: NIH; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 4c1m.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZDU P3A 0.00875 0.42952 2.85714
2 1JQ3 AAT 0.02334 0.42046 4.62963
3 5NTW 98N 0.03912 0.40338 4.66926
4 3S0E EOL 0.01929 0.40687 6.48148
5 3D78 NBB 0.02527 0.40766 7.56302
6 3UR0 SVR 0.008975 0.43273 12.037
7 3R1V AZB 0.02902 0.40491 12.963
8 2R40 20E 0.03111 0.40351 17.5926
9 1YOK P6L 0.03525 0.40447 42.8571
Pocket No.: 2; Query (leader) PDB : 4C1M; Ligand: NIH; Similar sites found: 3
This union binding pocket(no: 2) in the query (biounit: 4c1m.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3L0E G58 0.03969 0.40064 5.55556
2 1FDQ HXA 0.0302 0.40246 11.4504
3 4C2V YJA 0.04068 0.40099 18.1818
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