Structure of PDB 7svm Chain A Binding Site BS04

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 906 [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)		D747 R748 R773 A894 V897
Binding residue
(residue number reindexed from 1)		D701 R702 R727 A848 V851
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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