Structure of PDB 8xgt Chain F Binding Site BS03

Receptor Information
>8xgt Chain F (length=323) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASAWPEEKNYHQPAILNSSALRQIAEGTSISEMWQNDLQPLLIERYPGSP
GSYAARQHIMQRIQRLQADWVLEIDTFLSQTPYGYRSFSNIISTLNPTAK
RHLVLACHYDSKYFSHWNNRVFVGATDSAVPCAMMLELARALDKKLLSLK
PDLSLQLIFFDGEEAFLHWSPQDSLYGSRHLAAKMASTPHPPGARGTSQL
HGMDLLVLLDLIGAPNPTFPNFFPNSARWFERLQAIEHELHELGLLKDHS
LEGRYFQNYSYGGVIQDDHIPFLRRGVPVLHLIPSPFPEVWHTMDDNEEN
LDESTIDNLNKILQVFVLEYLHL
Ligand information
Ligand IDA1D48
InChIInChI=1S/C16H11N3O2/c20-14-3-1-2-12-15(14)10(16(21)19-12)6-9-4-5-11-13(7-9)18-8-17-11/h1-8,20H,(H,17,18)(H,19,21)/b10-6-
InChIKeySDUHFKYEVPUWDL-POHAHGRESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)/C(=C/c3ccc4c(c3)nc[nH]4)/C(=O)N2
CACTVS 3.385Oc1cccc2NC(=O)C(=Cc3ccc4[nH]cnc4c3)c12
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)O)C(=Cc3ccc4c(c3)nc[nH]4)C(=O)N2
CACTVS 3.385Oc1cccc2NC(=O)\C(=C/c3ccc4[nH]cnc4c3)c12
FormulaC16 H11 N3 O2
Name(3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-oxidanyl-1~{H}-indol-2-one;
(Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-hydroxyindolin-2-one
ChEMBL
DrugBank
ZINC
PDB chain8xgt Chain H Residue 402 [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]
PDB8xgt X-ray Structure-Guided Discovery of a Potent Benzimidazole Glutaminyl Cyclase Inhibitor That Shows Activity in a Parkinson's Disease Mouse Model.
Resolution2.813 Å
Binding residue
(original residue number in PDB)		P262 N263
Binding residue
(residue number reindexed from 1)		P224 N225
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.5: glutaminyl-peptide cyclotransferase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016603 glutaminyl-peptide cyclotransferase activity
GO:0016746 acyltransferase activity
GO:0046872 metal ion binding
Biological Process
GO:0017186 peptidyl-pyroglutamic acid biosynthetic process, using glutaminyl-peptide cyclotransferase
GO:0036211 protein modification process
Cellular Component
GO:0005576 extracellular region
GO:0035580 specific granule lumen
GO:0070062 extracellular exosome
GO:1904724 tertiary granule lumen
GO:1904813 ficolin-1-rich granule lumen

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8xgt, PDBe:8xgt, PDBj:8xgt
PDBsum8xgt
PubMed38817193
UniProtQ16769|QPCT_HUMAN Glutaminyl-peptide cyclotransferase (Gene Name=QPCT)

[Back to BioLiP]