Structure of PDB 7a3l Chain B Binding Site BS01

Receptor Information
>7a3l Chain B (length=826) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHSD
RIYYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFVGIASYDY
HQGSGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCPNIRMDPKLC
PADPDWIAFIHSNDIWISNIVTREERRLTYVHNELANMEEDARSAGVATF
VLQEEFDRYSGYWWCPKAETTPSGGKILRILYEENDESEVEIIHVTSPML
ETRRADSFRYPKTGTANPKVTFKMSEIMIDAEGRIIDVIDKELIQPFEIL
FEGVEYIARAGWTPEGKYAWSILLDRSQTRLQIVLISPELFIPVEDDVME
RQRLIESVPDSVTPLIIYEETTDIWINIHDIFHVFPQSHEEEIEFIFASE
CKTGFRHLYKITSILKESKYKRSSGGLPAPSDFKCPIKEEIAITSGEWEV
LGRHGSNIQVDEVRRLVYFEGTKDSPLEHHLYVVSYVNPGEVTRLTDRGY
SHSCCISQHCDFFISKYSNQKNPHCVSLYKLSSPEDDPTCKTKEFWATIL
DSAGPLPDYTPPEIFSFESTTGFTLYGMLYKPHDLQPGKKYPTVLFIYGG
PQVQLVNNRFKGVKYFRLNTLASLGYVVVVIDNRGSCHRGLKFEGAFKYK
MGQIEIDDQVEGLQYLASRYDFIDLDRVGIHGWSYGGYLSLMALMQRSDI
FRVAIAGAPVTLWIFYDTGYTERYMGHPDQNEQGYYLGSVAMQAEKFPSE
PNRLLLLHGFLDENVHFAHTSILLSFLVRAGKPYDLQIYPQERHSIRVPE
SGEHYELHLLHYLQENLGSRIAALKV
Ligand information
Ligand IDQXN
InChIInChI=1S/C19H29N3O2/c1-4-19(5-2,15-23)18(24)20-17-8-6-7-16(13-17)14-22-11-9-21(3)10-12-22/h6-8,13,15H,4-5,9-12,14H2,1-3H3,(H,20,24)
InChIKeyPBQJLTCTNSPMSB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(C)CC2)c1
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCN(CC2)C
FormulaC19 H29 N3 O2
Name2-ethyl-2-methanoyl-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
ChEMBL
DrugBank
ZINC
PDB chain7a3l Chain B Residue 901 [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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PDB7a3l Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y669 Q673 S755 Y756 Y787 Y791 H865
Binding residue
(residue number reindexed from 1)		Y598 Q602 S684 Y685 Y716 Y720 H794
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y669 S755 Y756 D833 H865
Catalytic site (residue number reindexed from 1) Y598 S684 Y685 D762 H794
Enzyme Commision number 3.4.14.5: dipeptidyl-peptidase IV.
Gene Ontology
Molecular Function
GO:0004177 aminopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0008239 dipeptidyl-peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0006915 apoptotic process
GO:0006955 immune response
GO:0043069 negative regulation of programmed cell death
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7a3l, PDBe:7a3l, PDBj:7a3l
PDBsum7a3l
PubMed36089535
UniProtQ6V1X1|DPP8_HUMAN Dipeptidyl peptidase 8 (Gene Name=DPP8)

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