Structure of PDB 6trx Chain B Binding Site BS02

Receptor Information
>6trx Chain B (length=839) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEPFYVERYSWSQLKKLLADTRKYHGYMMAKAPHDFMFVKRNDPDGPHSD
RIYYLAMSNRENTLFYSEIPKTINRAAVLMLSWKPLLDLYSREEELLRER
KRIGTVGIASYDYHQGSGTFLFQAGSGIYHVKDGGPQGFTQQPLRPNLVE
TSCPNIRMDPKLCPADPDWIAFIHSNDIWISNIVTREERRLTYVHNELAN
MEEDARSAGVATFVLQEEFDRYSGYWWCPKAETTPSGGKILRILYEENDE
SEVEIIHVTSPMLETRRADSFRYPKTGTANPKVTFKMSEIMIDAEGRIID
VIDKELIQPFEILFEGVEYIARAGWTPEGKYAWSILLDRSQTRLQIVLIS
PELFIPVEDDVMERQRLIESVPDSVTPLIIYEETTDIWINIHDIFHVFPQ
SHEEEIEFIFASECKTGFRHLYKITSILKESKYKRSSGGLPAPSDFKCPI
KEEIAITSGEWEVLGRHGSNIQVDEVRRLVYFEGTKDSPLEHHLYVVSYV
NPGEVTRLTDRGYSHSCCISQHCDFFISKYSNQKNPHCVSLYKLSSPEDD
PTCKTKEFWATILDSAGPLPDYTPPEIFSFESTTGFTLYGMLYKPHDLQP
GKKYPTVLFIYGGPQVQLVNNRFKGVKYFRLNTLASLGYVVVVIDNRGSC
HRGLKFEGAFKYKMGQIEIDDQVEGLQYLASRYDFIDLDRVGIHGWSYGG
YLSLMALMQRSDIFRVAIAGAPVTLWIFYDTGYTERYMGHPDQNEQGYYL
GSVAMQAEKFPSEPNRLLLLHGFLDENVHFAHTSILLSFLVRAGKPYDLQ
IYPQERHSIRVPESGEHYELHLLHYLQENLGSRIAALKV
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 chain6trx Chain B Residue 1002 [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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PDB6trx Aerosol-based ligand soaking of reservoir-free protein crystals.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		R160 E275 E276 H525 Y669 Q673 V674 S755 Y756 V781 W784 Y787 Y791 V836
Binding residue
(residue number reindexed from 1)		R102 E217 E218 H467 Y611 Q615 V616 S697 Y698 V723 W726 Y729 Y733 V778
Annotation score1
Binding affinityBindingDB: IC50=14nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y669 S755 Y756 D833 H865
Catalytic site (residue number reindexed from 1) Y611 S697 Y698 D775 H807
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:6trx, PDBe:6trx, PDBj:6trx
PDBsum6trx
PubMed34188616
UniProtQ6V1X1|DPP8_HUMAN Dipeptidyl peptidase 8 (Gene Name=DPP8)

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