Structure of PDB 7ayq Chain A Binding Site BS02

Receptor Information
>7ayq Chain A (length=808) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEPFYVERYSWSQLKKLLADTRKYHGYAKAPHDFMFVKRNDPDGPHSDRI
YYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFQIASYDYHQG
SGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCPNIRMDPKLCPAD
PDWIAFIHSNDIWISNIVTREERRLTYVHNELANMEEDARSAGVATFVLQ
EEFDRYSGYWWCPKAETTPSGGKILRILYEENDESEVEIIHVTDSFRYPK
TGTANPKVTFKMSEIMIDAEGRIIDVIDKELIQPFEILFEGVEYIARAGW
TPEGKYAWSILLDRSQTRLQIVLISPELFIPVEDDVMERQRLIESVPDSV
TPLIIYEETTDIWINIHDIFHVFPQSHEEEIEFIFASECKTGFRHLYKIT
SILKESKYKRSSGGLPAPSDFKCPIKEEIAITSGEWEVLGRHGSNIQVDE
VRRLVYFEGTKDSPLEHHLYVVSYVNPGEVTRLTDRGYSHSCCISQHCDF
FISKYSNQKNPHCVSLYKLSSPEDDPTCKTKEFWATILDSAGPLPDYTPP
EIFSFESTTGFTLYGMLYKPHDLQPGKKYPTVLFIYGGPQVQLVNNRFKG
VKYFRLNTLASLGYVVVVIDNRGSCHRGLKFEGAFKYKMGQIEIDDQVEG
LQYLASRYDFIDLDRVGIHGWSYGGYLSLMALMQRSDIFRVAIAGAPVTL
WIFYDTGYTERYMGHPDQNEQGYYLGSVAMQAEKFPSEPNRLLLLHGFLD
ENVHFAHTSILLSFLVRAGKPYDLQIYPQVPESGEHYELHLLHYLQENLG
SRIAALKV
Ligand information
Ligand IDS9Z
InChIInChI=1S/C25H30BrN3O3/c1-3-25(4-2,18-30)24(32)27-22-7-5-6-20(16-22)23(31)29-14-12-28(13-15-29)17-19-8-10-21(26)11-9-19/h5-11,16,18H,3-4,12-15,17H2,1-2H3,(H,27,32)
InChIKeyOHVWTLFLVCPRSC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br
FormulaC25 H30 Br N3 O3
Name~{N}-[3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonylphenyl]-2-ethyl-2-methanoyl-butanamide
ChEMBL
DrugBank
ZINC
PDB chain7ayq Chain A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ayq Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		K685 R688 W754 S755 D833 L880
Binding residue
(residue number reindexed from 1)		K602 R605 W671 S672 D750 L791
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y669 S755 Y756 D833
Catalytic site (residue number reindexed from 1) Y586 S672 Y673 D750
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:7ayq, PDBe:7ayq, PDBj:7ayq
PDBsum7ayq
PubMed36089535
UniProtQ6V1X1|DPP8_HUMAN Dipeptidyl peptidase 8 (Gene Name=DPP8)

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