Structure of PDB 7jn7 Chain D Binding Site BS01

Receptor Information
>7jn7 Chain D (length=799) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DDPAARFQVQKHSWDGLRSIIHGSRKPHDFQFVQKTDESGPHSHRLYYLG
LLYSEIPKKVRKEALLLLSWKQMLITSYDFHSESGLFLFQASNSLFHCRD
GGKNGFMVSPMKPLEIKTQCSGPRMDPKICPADPAFFSFINNSDLWVANI
ETGEERRLTFCHQGLSNVLDDPKSAGVATFVIQEEFDRFTGYWWCPTASW
EGSEGLKTLRILYEEVDESEVEVIHVPSPALEERKTDSYRYPRTGSKNPK
IALKLAEFQTDSQGKIVSTQEKELVQPFSSLFPKVEYIARAGWTRDGKYA
WAMFLDRPQQWLQLVLLPPALFIPSTENEEQRLASARAVPRNVQPYVVYE
EVTNVWINVHDIFYPFPQSEGEDELCFLRANECKTGFCHLYKVTAVLKSQ
GYDWSEPFSPGEDEFKCPIKEEIALTSGEWEVLARHGSKIWVNEETKLVY
FQGTKDTPLEHHLYVVSYEAAGEIVRLTTPGFSHSCSMSQNFDMFVSHYS
SVSTPPCVHVYKLSGPDDDPLHKQPRFWASMMEAASCPPDYVPPEIFHFH
TRSDVRLYGMIYKPHALQPGKKHPTVLFVYGGPQVQLVNNSFKGIKYLRL
NTLASLGYAVVVIDGRGSCQRGLRFEGALKNQMGQVEIEDQVEGLQFVAE
KYGFIDLSRVAIHGWSYGGFLSLMGLIHKPQVFKVAIAGAPVTVWMAYDT
GYTERYMDVPENNQHGYEAGSVALHVEKLPNEPNRLLILHGFLDENVHFF
HTNFLVSQLIRAGKPYQLQIYPNERHSIRCPESGEHYEVTLLHFLQEYL
Ligand information
Ligand IDGK2
InChIInChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8+/m0/s1
InChIKeyFKCMADOPPWWGNZ-JGVFFNPUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)[CH](N)C(=O)N1CCC[CH]1B(O)O
OpenEye OEToolkits 2.0.6B(C1CCCN1C(=O)C(C(C)C)N)(O)O
CACTVS 3.385CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
OpenEye OEToolkits 2.0.6B([C@@H]1CCCN1C(=O)[C@@H](C(C)C)N)(O)O
FormulaC9 H19 B N2 O3
Name[(2~{R})-1-[(2~{R})-2-azanyl-3-methyl-butanoyl]pyrrolidin-2-yl]boronic acid
ChEMBLCHEMBL305170
DrugBank
ZINCZINC000169987523
PDB chain7jn7 Chain D Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jn7 Dipeptidyl peptidase 9 sets a threshold for CARD8 inflammasome formation by sequestering its active C-terminal fragment.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		E248 E249 Y644 S730 Y731 Y762 Y766 N810 V811
Binding residue
(residue number reindexed from 1)		E184 E185 Y580 S666 Y667 Y698 Y702 N746 V747
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y644 S730 Y731 D808 H840
Catalytic site (residue number reindexed from 1) Y580 S666 Y667 D744 H776
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
GO:0042802 identical protein binding
Biological Process
GO:0006508 proteolysis
GO:0043069 negative regulation of programmed cell death
GO:0070269 pyroptotic inflammatory response
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005874 microtubule
GO:0031252 cell leading edge

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7jn7, PDBe:7jn7, PDBj:7jn7
PDBsum7jn7
PubMed34019797
UniProtQ86TI2|DPP9_HUMAN Dipeptidyl peptidase 9 (Gene Name=DPP9)

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