Structure of PDB 7a3i Chain C Binding Site BS01

Receptor Information
>7a3i Chain C (length=808) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHSD
RIYYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFQVGIASYD
YHQGSGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVETSCPNIRMDPKL
CPADPDWIAFIHSNDIWISNIVTREERRLTYVHNELANMEEDARSAGVAT
FVLQEEFDRYSGYWWCPKAETTPSGGKILRILYEENDESEVEIIHVFRYP
KTGTANPKVTFKMSEIMIDAEGRIIDVIDKELIQPFEILFEGVEYIARAG
WTPEGKYAWSILLDRSQTRLQIVLISPELFIPVEDDVMERQRLIESVPDS
VTPLIIYEETTDIWINIHDIFHVFPQSHEEEIEFIFASECKTGFRHLYKI
TSILKESKYKRSSGGLPAPSDFKCPIKEEIAITSGEWEVLGRHGSNIQVD
EVRRLVYFEGTKDSPLEHHLYVVSYVNPGEVTRLTDRGYSHSCCISQHCD
FFISKYSNQKNPHCVSLYKLSSPEDDPTCKTKEFWATILDSAGPLPDYTP
PEIFSFESTTGFTLYGMLYKPHDLQPGKKYPTVLFIYGGPQVQLVNNRFK
GVKYFRLNTLASLGYVVVVIDNRGSCHRGLKFEGAFKYKMGQIEIDDQVE
GLQYLASRYDFIDLDRVGIHGWSYGGYLSLMALMQRSDIFRVAIAGAPVT
LWIFYDTGYTERYMGHPDQNEQGYYLGSVAMQAEKFPSEPNRLLLLHGFL
DENVHFAHTSILLSFLVRAGKPYDLQIYPQPESGEHYELHLLHYLQENLG
SRIAALKV
Ligand information
Ligand IDTMO
InChIInChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
InChIKeyUYPYRKYUKCHHIB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.0		C[N+](C)(C)[O-]
ACDLabs 12.01[O-][N+](C)(C)C
FormulaC3 H9 N O
Nametrimethylamine oxide
ChEMBL
DrugBank
ZINCZINC000000895494
PDB chain7a3i Chain C 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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PDB7a3i Discovery and Development of 4-Oxo-beta-Lactams as Novel Inhibitors of Dipeptidyl Peptidases 8 and 9
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y669 S755 Y756 Y787
Binding residue
(residue number reindexed from 1)		Y587 S673 Y674 Y705
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y669 S755 Y756 D833
Catalytic site (residue number reindexed from 1) Y587 S673 Y674 D751
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:7a3i, PDBe:7a3i, PDBj:7a3i
PDBsum7a3i
PubMed
UniProtQ6V1X1|DPP8_HUMAN Dipeptidyl peptidase 8 (Gene Name=DPP8)

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