Structure of PDB 8xgt Chain H Binding Site BS02

Receptor Information
>8xgt Chain H (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)		D159 E201 E202 W207 D248 Q304 W329
Binding residue
(residue number reindexed from 1)		D127 E163 E164 W169 D210 Q266 W291
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]