Structure of PDB 6bmt Chain A Binding Site BS01

Receptor Information
>6bmt Chain A (length=573) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTP
GVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDF
TPEPAAGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPG
SNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQD
NGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLR
EHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTA
MRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEP
NPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRER
LFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVL
RNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRK
LRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSN
SYPRDFVNCSTLPALNLASWREA
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain6bmt Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bmt Identification and structural characterization of a novel myeloperoxidase inhibitor from Staphylococcus delphini.
Resolution2.403 Å
Binding residue
(original residue number in PDB)		D262 T334 F336 D338 S340
Binding residue
(residue number reindexed from 1)		D97 T163 F165 D167 S169
Annotation score1
Enzymatic activity
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:6bmt, PDBe:6bmt, PDBj:6bmt
PDBsum6bmt
PubMed29524428
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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