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Structure of PDB 2bkt Chain B Binding Site BS01

Receptor Information
>2bkt Chain B (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYT
ACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQ
MFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKED
VFSFYYNRDSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVG
SSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNE
GPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGP
TWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand IDRPF
InChIInChI=1S/C31H37N3O5/c1-36-30-8-3-2-6-24(30)21-37-16-5-17-38-27-13-10-25(11-14-27)34-26(19-32-20-31(34)35)22-39-28-12-9-23-7-4-15-33-29(23)18-28/h2-3,6,8-14,18,26,32-33H,4-5,7,15-17,19-22H2,1H3/t26-/m0/s1
InChIKeyJXFXZCANEQOOHW-SANMLTNESA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3=O)COc4ccc5CCCNc5c4
ACDLabs 10.04O=C5N(c2ccc(OCCCOCc1ccccc1OC)cc2)C(COc4ccc3c(NCCC3)c4)CNC5
OpenEye OEToolkits 1.5.0COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)COc4ccc5c(c4)NCCC5
OpenEye OEToolkits 1.5.0COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3=O)COc4ccc5c(c4)NCCC5
CACTVS 3.341COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CNCC3=O)COc4ccc5CCCNc5c4
FormulaC31 H37 N3 O5
Name1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE
ChEMBLCHEMBL434956
DrugBank
ZINCZINC000053267789
PDB chain2bkt Chain B Residue 567 [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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PDB2bkt Equipotent Activity in Both Enantiomers of a Series of Ketopiperazine-Based Renin Inhibitors
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q14 D33 G35 S36 W40 P42 H56 M109 P113 F114 A117 F119 D120 G121 V122 D219 G221
Binding residue
(residue number reindexed from 1)		Q13 D32 G34 S35 W39 P41 H55 M108 P112 F113 A116 F118 D119 G120 V121 D215 G217
Annotation score1
Binding affinityMOAD: ic50=23nM
BindingDB: IC50=23nM
Enzymatic activity
Catalytic site (original residue number in PDB) D33 S36 N38 W40 Y78 D219 A222
Catalytic site (residue number reindexed from 1) D32 S35 N37 W39 Y77 D215 A218
Enzyme Commision number 3.4.23.15: renin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:2bkt, PDBe:2bkt, PDBj:2bkt
PDBsum2bkt
PubMed15837327
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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