Structure of PDB 4c1m Chain A Binding Site BS02

Receptor Information
>4c1m Chain A (length=101) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKR
NGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEP
A
Ligand information
Ligand IDNIH
InChIInChI=1S/C14H10F6N4O3/c15-13(16,17)7-1-6(2-8(3-7)14(18,19)20)4-21-12-22-5-9(10(25)23-12)11(26)24-27/h1-3,5,27H,4H2,(H,24,26)(H2,21,22,23,25)
InChIKeyFNNKXGWDBVPDKY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
CACTVS 3.341ONC(=O)C1=CN=C(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC1=O
ACDLabs 10.04FC(F)(F)c1cc(cc(c1)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
FormulaC14 H10 F6 N4 O3
Name2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE;
AZ12194344
ChEMBLCHEMBL4068067
DrugBank
ZINCZINC000095920649
PDB chain4c1m Chain A Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4c1m Potent Reversible Inhibition of Myeloperoxidase by Aromatic Hydroxamates
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q91 H95
Binding residue
(residue number reindexed from 1)		Q88 H92
Annotation score1
Binding affinityMOAD: Kd=15.8nM
BindingDB: Kd=15.8nM,IC50=5.01nM
Enzymatic activity
Catalytic site (original residue number in PDB) Q91 D94 H95 D96
Catalytic site (residue number reindexed from 1) Q88 D91 H92 D93
Enzyme Commision number 1.11.2.2: myeloperoxidase.
Gene Ontology
Molecular Function
GO:0004601 peroxidase activity
GO:0020037 heme binding
Biological Process
GO:0006979 response to oxidative stress

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Molecular Function
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Biological Process
External links
PDB RCSB:4c1m, PDBe:4c1m, PDBj:4c1m
PDBsum4c1m
PubMed24194519
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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