Structure of PDB 7or4 Chain B Binding Site BS02

Receptor Information
>7or4 Chain B (length=815) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHSD
RIYYLAMSNRENTLFYSEIPKTINRAAVLMLSWKPLLDLFVGIASYDYHQ
GSGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCPNIRMDPKLCPA
DPDWIAFIHSNDIWISNIVTREERRLTYVHNELANMEEDARSAGVATFVL
QEEFDRYSGYWWCPKAETTPSGGKILRILYEENDESEVEIIHVTDSFRYP
KTGTANPKVTFKMSEIMIDAEGRIIDVIDKELIQPFEILFEGVEYIARAG
WTPEGKYAWSILLDRSQTRLQIVLISPELFIPVEDDVMERQRLIESVPDS
VTPLIIYEETTDIWINIHDIFHVFPQSHEEEIEFIFASECKTGFRHLYKI
TSILKESKYKRSSGGLPAPSDFKCPIKEEIAITSGEWEVLGRHGSNIQVD
EVRRLVYFEGTKDSPLEHHLYVVSYVNPGEVTRLTDRGYSHSCCISQHCD
FFISKYSNQKNPHCVSLYKLSSPEDDPTCKTKEFWATILDSAGPLPDYTP
PEIFSFESTTGFTLYGMLYKPHDLQPGKKYPTVLFIYGGPQVQLVNNRFK
GVKYFRLNTLASLGYVVVVIDNRGSCHRGLKFEGAFKYKMGQIEIDDQVE
GLQYLASRYDFIDLDRVGIHGWSYGGYLSLMALMQRSDIFRVAIAGAPVT
LWIFYDTGYTERYMGHPDQNEQGYYLGSVAMQAEKFPSEPNRLLLLHGFL
DENVHFAHTSILLSFLVRAGKPYDLQIYPQERHSIRVPESGEHYELHLLH
YLQENLGSRIAALKV
Ligand information
Ligand ID2YI
InChIInChI=1S/C27H32BrN3O5/c1-4-27(5-2,18-32)26(35)29-23-15-20(14-21(16-23)25(34)36-3)24(33)31-12-10-30(11-13-31)17-19-6-8-22(28)9-7-19/h6-9,14-16,18H,4-5,10-13,17H2,1-3H3,(H,29,35)
InChIKeyDFOATAYHEDCOCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)OC)C(=O)N2CCN(CC2)Cc3ccc(cc3)Br
CACTVS 3.385CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3)C(=O)OC
FormulaC27 H32 Br N3 O5
Namemethyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate
ChEMBL
DrugBank
ZINC
PDB chain7or4 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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PDB7or4 Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9.
Resolution2.44 Å
Binding residue
(original residue number in PDB)		Y74 R688 W754 S755 N835 L880
Binding residue
(residue number reindexed from 1)		Y27 R606 W672 S673 N753 L798
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y669 S755 Y756 D833 H865
Catalytic site (residue number reindexed from 1) Y587 S673 Y674 D751 H783
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

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7or4, PDBe:7or4, PDBj:7or4
PDBsum7or4
PubMed36089535
UniProtQ6V1X1|DPP8_HUMAN Dipeptidyl peptidase 8 (Gene Name=DPP8)

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