Structure of PDB 4c1m Chain B Binding Site BS02

Receptor Information

>4c1m Chain B (length=104) Species: 9606 (Homo sapiens)

CPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPG
VKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFT
PEPA

Ligand information

• Ligand ID: NIH
• InChI: InChI=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)
• InChIKey: FNNKXGWDBVPDKY-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1c(cc(cc1C(F)(F)F)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
  CACTVS 3.341: ONC(=O)C1=CN=C(NCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)NC1=O
  ACDLabs 10.04: FC(F)(F)c1cc(cc(c1)C(F)(F)F)CNC2=NC=C(C(=O)N2)C(=O)NO
• Formula: C14 H10 F6 N4 O3
• Name: 2-{[3,5-BIS(TRIFLUOROMETHYL)BENZYL]AMINO}-N-HYDROXY-6-OXO-1,6-DIHYDROPYRIMIDINE-5-CARBOXAMIDE;
  AZ12194344
• ChEMBL: CHEMBL4068067
• ZINC: ZINC000095920649
• PDB chain: 4c1m Chain B Residue 606

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4c1m Potent Reversible Inhibition of Myeloperoxidase by Aromatic Hydroxamates
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): Q91 H95
• Binding residue (residue number reindexed from 1): Q91 H95
• Annotation score: 1
• Binding affinity: MOAD: Kd=15.8nM
  PDBbind-CN: -logKd/Ki=7.80,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): Q91 D94 H95 D96
• 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

External links

• PDB: RCSB:4c1m, PDBe:4c1m, PDBj:4c1m
• PDBsum: 4c1m
• PubMed: 24194519
• UniProt: P05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)