Structure of PDB 6eor Chain B Binding Site BS01

Receptor Information
>6eor Chain B (length=805) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAARFQVQKHSWDGLRSIIHGSRKKAPHDFQFVQKTDESGPHSHRLYYLG
MPRENSLLYSEIPKKLLLSWKQMLDHFQATPHHGVYSREEELLRERKRLG
VFGITSYDFHSESGLFLFQASNSLFHCRDGFMVSPMKPLEIKTQCSGPRM
DPKICPADPAFFSFINNSDLWVANIETGEERRLTFCHQVLDDPKSAGVAT
FVIQEEFDRFTGYWWCPTASWLKTLRILYEEVDESEVEVIHVPSPALEER
KTDSYRYPRTGSKNPKIALKLAEFQTDSQGKIVSTQEKELVQPFSSLFPK
VEYIARAGWTRDGKYAWAMFLDRPQQWLQLVLLPPALFIPSTENEEQRLA
SARAVPRNVQPYVVYEEVTNVWINVHDIFYPFPQSEDELCFLRANECKTG
FCHLYKVTAVLKSQGYDWSEPFSPGFKCPIKEEIALTSGEWEVLARHGSK
IWVNEETKLVYFQGTKDTPLEHHLYVVSYEAAGEIVRLTTPGFSHSCSMS
QNFDMFVSHYSSVSTPPCVHVYKLSGPDDDPLHKQPRFWASMMEADYVPP
EIFHFHTRSDVRLYGMIYKPHALQPGKKHPTVLFVYGGPQVQLVNNSFKG
IKYLRLNTLASLGYAVVVIDGRGSCQRGLRFEGALKNQMGQVEIEDQVEG
LQFVAEKYGFIDLSRVAIHGWSYGGFLSLMGLIHKPQVFKVAIAGAPVTV
WMAYDTGYTERYMDVPENNQHGYEAGSVALHVEKLPNEPNRLLILHGFLD
ENVHFFHTNFLVSQLIRAGKPYQLQIYPNERHSIRCPESGEHYEVTLLHF
LQEYL
Ligand information
Ligand ID9XH
InChIInChI=1S/C29H30F2N4O2/c30-24-9-5-20(6-10-24)28(21-7-11-25(31)12-8-21)34-15-13-33(14-16-34)27(36)17-26(32)29(37)35-18-22-3-1-2-4-23(22)19-35/h1-12,26,28H,13-19,32H2/t26-/m0/s1
InChIKeyZKIQFLSGMMYCGS-SANMLTNESA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4
CACTVS 3.385N[C@@H](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2)C(=O)C(CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2)C(=O)[C@H](CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N
FormulaC29 H30 F2 N4 O2
Name(2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
ChEMBLCHEMBL1814633
DrugBank
ZINCZINC000014949370
PDB chain6eor Chain B 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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PDB6eor Structures and mechanism of dipeptidyl peptidases 8 and 9, important players in cellular homeostasis and cancer.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R133 E249 Q648 S730 Y731 V756 W759 Y762 Y766 V811
Binding residue
(residue number reindexed from 1)		R98 E206 Q590 S672 Y673 V698 W701 Y704 Y708 V753
Annotation score1
Binding affinityBindingDB: IC50=53nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y644 S730 Y731 D808 H840
Catalytic site (residue number reindexed from 1) Y586 S672 Y673 D750 H782
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6eor, PDBe:6eor, PDBj:6eor
PDBsum6eor
PubMed29382749
UniProtQ86TI2|DPP9_HUMAN Dipeptidyl peptidase 9 (Gene Name=DPP9)

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