Structure of PDB 7lag Chain E Binding Site BS04

Receptor Information
>7lag Chain E (length=465) 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
NCSTLPALNLASWRE
Ligand information
Ligand IDXSD
InChIInChI=1S/C22H19N7O/c23-20-11-17(21-22(25-20)27-28-26-21)9-16-12-24-29(14-16)13-15-5-4-8-19(10-15)30-18-6-2-1-3-7-18/h1-8,10-12,14H,9,13H2,(H3,23,25,26,27,28)
InChIKeyJLZLPZCRVBHNED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Oc2cccc(c2)Cn3cc(cn3)Cc4cc(nc5c4nn[nH]5)N
ACDLabs 12.01c1(cc(ccc1)Cn4ncc(Cc2cc(N)nc3c2nnn3)c4)Oc5ccccc5
CACTVS 3.385Nc1cc(Cc2cnn(Cc3cccc(Oc4ccccc4)c3)c2)c5nn[nH]c5n1
FormulaC22 H19 N7 O
Name7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBL
DrugBank
ZINC
PDB chain7lag Chain E 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)		P220 R239 E242 F366 F407
Binding residue
(residue number reindexed from 1)		P108 R127 E130 F254 F295
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T168 F170 D172 S174 E242 H336
Catalytic site (residue number reindexed from 1) T56 F58 D60 S62 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:7lag, PDBe:7lag, PDBj:7lag
PDBsum7lag
PubMed33811992
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

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