Structure of PDB 7svm Chain A Binding Site BS05

Receptor Information
>7svm Chain A (length=852) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHS
DRIYYLAMSGENRENTLFYSEIPKTINRAAVLMLSWKPLLDLFQATLDYG
MYSREEELLRERKRIGTVGIASYDYHQGSGTFLFQAGSGIYHVKDGGPQG
FTQQPLRPNLVETSCPNIRMDPKLCPADPDWIAFIHSNDIWISNIVTREE
RRLTYVHNELANMEEDARSAGVATFVLQEEFDRYSGYWWCPKAETTPSGG
KILRILYEENDESEVEIIHVTSPMLETRRADSFRYPKTGTANPKVTFKMS
EIMIDAEGRIIDVIDKELIQPFEILFEGVEYIARAGWTPEGKYAWSILLD
RSQTRLQIVLISPELFIPVEDDVMERQRLIESVPDSVTPLIIYEETTDIW
INIHDIFHVFPQSHEEEIEFIFASECKTGFRHLYKITSILKESKYKRSSG
GLPAPSDFKCPIKEEIAITSGEWEVLGRHGSNIQVDEVRRLVYFEGTKDS
PLEHHLYVVSYVNPGEVTRLTDRGYSHSCCISQHCDFFISKYSNQKNPHC
VSLYKLSSPEDDPTCKTKEFWATILDSAGPLPDYTPPEIFSFESTTGFTL
YGMLYKPHDLQPGKKYPTVLFIYGGPQVQLVNNRFKGVKYFRLNTLASLG
YVVVVIDNRGSCHRGLKFEGAFKYKMGQIEIDDQVEGLQYLASRYDFIDL
DRVGIHGWSYGGYLSLMALMQRSDIFRVAIAGAPVTLWIFYDTGYTERYM
GHPDQNEQGYYLGSVAMQAEKFPSEPNRLLLLHGFLDENVHFAHTSILLS
FLVRAGKPYDLQIYPQERHSIRVPESGEHYELHLLHYLQENLGSRIAALK
VI
Ligand information
Ligand IDD06
InChIInChI=1S/C20H29N3O/c21-19(15-7-9-18(10-8-15)22-11-3-4-12-22)20(24)23-13-16-5-1-2-6-17(16)14-23/h1-2,5-6,15,18-19H,3-4,7-14,21H2/t15-,18-,19-/m0/s1
InChIKeySYXDQNGJEXFDND-SNRMKQJTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[C@@H]([C@@H]1CC[C@H](CC1)N2CCCC2)C(=O)N3Cc4ccccc4C3
CACTVS 3.385N[CH]([CH]1CC[CH](CC1)N2CCCC2)C(=O)N3Cc4ccccc4C3
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CN(C2)C(=O)[C@H](C3CCC(CC3)N4CCCC4)N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CN(C2)C(=O)C(C3CCC(CC3)N4CCCC4)N
ACDLabs 12.01O=C(N1Cc2ccccc2C1)C(N)C1CCC(CC1)N1CCCC1
FormulaC20 H29 N3 O
Name(2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one
ChEMBL
DrugBank
ZINC
PDB chain7svm Chain A Residue 907 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7svm A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells.
Resolution2.69 Å
Binding residue
(original residue number in PDB)		E803 Q804 Y807
Binding residue
(residue number reindexed from 1)		E757 Q758 Y761
Annotation score1
Enzymatic activity
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
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Cellular Component
External links
PDB RCSB:7svm, PDBe:7svm, PDBj:7svm
PDBsum7svm
PubMed36044633
UniProtQ6V1X1|DPP8_HUMAN Dipeptidyl peptidase 8 (Gene Name=DPP8)

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