Structure of PDB 7lal Chain E Binding Site BS04

Receptor Information
>7lal 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 IDXSG
InChIInChI=1S/C23H24N6/c24-21-14-19(22-23(26-21)28-29-27-22)17(15-6-2-1-3-7-15)12-13-25-20-11-10-16-8-4-5-9-18(16)20/h1-9,14,17,20,25H,10-13H2,(H3,24,26,27,28,29)/t17-,20-/m1/s1
InChIKeyDVUSPTTWBXHBNF-YLJYHZDGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1cc([CH](CCN[CH]2CCc3ccccc23)c4ccccc4)c5nn[nH]c5n1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H](CCN[C@@H]2CCc3c2cccc3)c4cc(nc5c4nn[nH]5)N
CACTVS 3.385Nc1cc([C@H](CCN[C@@H]2CCc3ccccc23)c4ccccc4)c5nn[nH]c5n1
ACDLabs 12.01C(NC2c1ccccc1CC2)CC(c3c4c(nc(N)c3)nnn4)c5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(CCNC2CCc3c2cccc3)c4cc(nc5c4nn[nH]5)N
FormulaC23 H24 N6
Name7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
ChEMBL
DrugBank
ZINC
PDB chain7lal Chain E Residue 608 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB7lal Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Resolution2.75 Å
Binding residue
(original residue number in PDB)		R239 E242 F366
Binding residue
(residue number reindexed from 1)		R127 E130 F254
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:7lal, PDBe:7lal, PDBj:7lal
PDBsum7lal
PubMed33811992
UniProtP05164|PERM_HUMAN Myeloperoxidase (Gene Name=MPO)

[Back to BioLiP]