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Structure of PDB 8xga Chain E Binding Site BS02

Receptor Information
>8xga Chain E (length=313) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPLIGSLPEARLRRVVGQLDPQRLWSTYLRPLLVVRTPGSPGNLQVRKFL
EATLRSLTAGWHVELDPFTASTPLGPVDFGNVVATLDPRAARHLTLACHY
DSKLFPPGSTPFVGATDSAVPCALLLELAQALDLELSRAKKQAAPVTLQL
LFLDGEEALKEWGPKDSLYGSRHLAQLMESIPHSPGPTRIQAIELFMLLD
LLGAPNPTFYSHFPRTVRWFHRLRSIEKRLHRLNLLQSHPQEVMYFQPGE
PFGSVEDDHIPFLRRGVPVLHLISTPFPAVWHTPADTEVNLHPPTVHNLC
RILAVFLAEYLGL
Ligand information
Ligand IDA1D47
InChIInChI=1S/C21H19N3O3/c25-21-15(10-13-4-5-16-18(11-13)23-12-22-16)20-17(24-21)2-1-3-19(20)27-14-6-8-26-9-7-14/h1-5,10-12,14H,6-9H2,(H,22,23)(H,24,25)/b15-10-
InChIKeyMLNIWJTYHTVNRA-GDNBJRDFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)OC3CCOCC3)C(=Cc4ccc5c(c4)nc[nH]5)C(=O)N2
CACTVS 3.385O=C\1Nc2cccc(OC3CCOCC3)c2C\1=C/c4ccc5[nH]cnc5c4
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)OC3CCOCC3)/C(=C/c4ccc5c(c4)nc[nH]5)/C(=O)N2
CACTVS 3.385O=C1Nc2cccc(OC3CCOCC3)c2C1=Cc4ccc5[nH]cnc5c4
FormulaC21 H19 N3 O3
Name(3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-(oxan-4-yloxy)-1~{H}-indol-2-one;
(Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-((tetrahydro-2H-pyran-4-yl)oxy)indolin-2-one
ChEMBL
DrugBank
ZINC
PDB chain8xga Chain E Residue 402 [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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PDB8xga X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
Resolution3.537 Å
Binding residue
(original residue number in PDB)		D186 E226 W231 D269 L270 E325
Binding residue
(residue number reindexed from 1)		D117 E157 W162 D200 L201 E256
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.5: glutaminyl-peptide cyclotransferase.
External links
PDB RCSB:8xga, PDBe:8xga, PDBj:8xga
PDBsum8xga
PubMed38817193
UniProtQ9NXS2|QPCTL_HUMAN Glutaminyl-peptide cyclotransferase-like protein (Gene Name=QPCTL)

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