Structure of PDB 4c1m Chain D Binding Site BS03

Receptor Information
>4c1m Chain D (length=466) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRN
QINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLP
FDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLAT
ELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPT
YRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLS
RVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMR
IGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLAR
KLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRF
WWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFV
NCSTLPALNLASWREA
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 B 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)		P220 T238 R239 E242 F366
Binding residue
(residue number reindexed from 1)		P108 T126 R127 E130 F254
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.80,Kd=15.8nM
BindingDB: Kd=15.8nM,IC50=5.01nM
Enzymatic activity
Catalytic site (original residue number in PDB) T168 F170 D172 S174 R239 E242 H336
Catalytic site (residue number reindexed from 1) T56 F58 D60 S62 R127 E130 H224
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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