Structure of PDB 3zs0 Chain D Binding Site BS02

Receptor Information
>3zs0 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 IDZS0
InChIInChI=1S/C12H9FN4OS/c13-8-3-1-7(2-4-8)5-17-10-9(14-6-15-10)11(18)16-12(17)19/h1-4,6H,5H2,(H,14,15)(H,16,18,19)
InChIKeyGMNQNGTVFNOHLD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(CN2C(=S)NC(=O)c3[nH]cnc23)cc1
OpenEye OEToolkits 1.9.2c1cc(ccc1CN2c3c([nH]cn3)C(=O)NC2=S)F
ACDLabs 12.01Fc1ccc(cc1)CN3c2ncnc2C(=O)NC3=S
FormulaC12 H9 F N4 O S
Name3-(4-FLUOROBENZYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE
ChEMBLCHEMBL5200638
DrugBank
ZINCZINC000038681305
PDB chain3zs0 Chain D Residue 1579 [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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PDB3zs0 2-Thioxanthines are Mechanism-Based Inactivators of Myeloperoxidase that Block Oxidative Stress During Inflammation.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P145 F407
Binding residue
(residue number reindexed from 1)		P33 F295
Annotation score1
Binding affinityBindingDB: IC50=2e+2nM
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:3zs0, PDBe:3zs0, PDBj:3zs0
PDBsum3zs0
PubMed21880720
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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