Structure of PDB 7a3g Chain B Binding Site BS02

Receptor Information
>7a3g Chain B (length=828) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PKLEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPH
SDRIYYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFVGIASY
DYHQGSGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCPNIRMDPK
LCPADPDWIAFIHSNDIWISNIVTREERRLTYVHNELANMEEDARSAGVA
TFVLQEEFDRYSGYWWCPKAETTPSGGKILRILYEENDESEVEIIHVTSP
MLETRRADSFRYPKTGTANPKVTFKMSEIMIDAEGRIIDVIDKELIQPFE
ILFEGVEYIARAGWTPEGKYAWSILLDRSQTRLQIVLISPELFIPVEDDV
MERQRLIESVPDSVTPLIIYEETTDIWINIHDIFHVFPQSHEEEIEFIFA
SECKTGFRHLYKITSILKESKYKRSSGGLPAPSDFKCPIKEEIAITSGEW
EVLGRHGSNIQVDEVRRLVYFEGTKDSPLEHHLYVVSYVNPGEVTRLTDR
GYSHSCCISQHCDFFISKYSNQKNPHCVSLYKLSSPEDDPTCKTKEFWAT
ILDSAGPLPDYTPPEIFSFESTTGFTLYGMLYKPHDLQPGKKYPTVLFIY
GGPQVQLVNNRFKGVKYFRLNTLASLGYVVVVIDNRGSCHRGLKFEGAFK
YKMGQIEIDDQVEGLQYLASRYDFIDLDRVGIHGWSYGGYLSLMALMQRS
DIFRVAIAGAPVTLWIFYDTGYTERYMGHPDQNEQGYYLGSVAMQAEKFP
SEPNRLLLLHGFLDENVHFAHTSILLSFLVRAGKPYDLQIYPQERHSIRV
PESGEHYELHLLHYLQENLGSRIAALKV
Ligand information
Ligand IDQXQ
InChIInChI=1S/C24H28N2O4/c1-3-24(4-2,15-27)23(28)25-20-7-5-6-17(10-20)13-26-9-8-18-11-21-22(30-16-29-21)12-19(18)14-26/h5-7,10-12,15H,3-4,8-9,13-14,16H2,1-2H3,(H,25,28)
InChIKeyDZOGMSIEUICIFK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCc3cc4OCOc4cc3C2)c1
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cccc(c1)CN2CCc3cc4c(cc3C2)OCO4
FormulaC24 H28 N2 O4
Name~{N}-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-2-ethyl-2-methanoyl-butanamide
ChEMBL
DrugBank
ZINC
PDB chain7a3g Chain B Residue 902 [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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PDB7a3g 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)		E276 F277 D278 R524 H525 Y669 Q673 S755 Y756 Y787
Binding residue
(residue number reindexed from 1)		E207 F208 D209 R455 H456 Y600 Q604 S686 Y687 Y718
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y669 S755 Y756 D833 H865
Catalytic site (residue number reindexed from 1) Y600 S686 Y687 D764 H796
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
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7a3g, PDBe:7a3g, PDBj:7a3g
PDBsum7a3g
PubMed36089535
UniProtQ6V1X1|DPP8_HUMAN Dipeptidyl peptidase 8 (Gene Name=DPP8)

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