Structure of PDB 7lag Chain I Binding Site BS03

Receptor Information
>7lag Chain I (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQ
INALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPF
DNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATE
LKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTY
RSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSR
VFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRI
GLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARK
LMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFW
WENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVN
CSTLPALNLASWRE
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 chain7lag Chain I Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7lag Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Resolution2.85 Å
Binding residue
(original residue number in PDB)		T168 F170 D172 S174
Binding residue
(residue number reindexed from 1)		T55 F57 D59 S61
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T168 F170 D172 S174 E242 H336
Catalytic site (residue number reindexed from 1) T55 F57 D59 S61 E129 H223
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:7lag, PDBe:7lag, PDBj:7lag
PDBsum7lag
PubMed33811992
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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