Structure of PDB 4dl1 Chain H Binding Site BS04

Receptor Information
>4dl1 Chain H (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 ID0KY
InChIInChI=1S/C10H14N4O2S/c1-3-16-6(2)4-14-8-7(11-5-12-8)9(15)13-10(14)17/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,15,17)/t6-/m1/s1
InChIKeyQOTIDWBGIWZLOV-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(C)CN1c2c(nc[nH]2)C(=O)NC1=S
OpenEye OEToolkits 1.7.6CCO[C@H](C)CN1c2c(nc[nH]2)C(=O)NC1=S
CACTVS 3.370CCO[CH](C)CN1C(=S)NC(=O)c2nc[nH]c12
ACDLabs 12.01O=C2c1ncnc1N(C(=S)N2)CC(OCC)C
CACTVS 3.370CCO[C@H](C)CN1C(=S)NC(=O)c2nc[nH]c12
FormulaC10 H14 N4 O2 S
Name3-[(2R)-2-ethoxypropyl]-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one
ChEMBL
DrugBank
ZINCZINC000043176572
PDB chain4dl1 Chain H Residue 610 [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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PDB4dl1 Deconstruction of activity-dependent covalent modification of heme in human neutrophil myeloperoxidase by multistage mass spectrometry (MS(4)).
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R239 E242 F407
Binding residue
(residue number reindexed from 1)		R127 E130 F295
Annotation score1
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4dl1, PDBe:4dl1, PDBj:4dl1
PDBsum4dl1
PubMed22352991
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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