Structure of PDB 2g26 Chain B Binding Site BS01

Receptor Information
>2g26 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]
SSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTA
CVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQM
FGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDV
FSFYYNRDSELGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVG
SSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNE
GPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGP
TWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID3LG
InChIInChI=1S/C32H35N3O7/c1-39-30-6-3-2-5-24(30)21-40-15-4-16-41-27-9-7-25(8-10-27)35-26(18-33-19-31(35)36)22-42-28-11-12-29-23(17-28)13-14-34(29)20-32(37)38/h2-3,5-14,17,26,33H,4,15-16,18-22H2,1H3,(H,37,38)/t26-/m1/s1
InChIKeyVWRBPASGKKTVFT-AREMUKBSSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)Cn5ccc4cc(OCC1N(C(=O)CNC1)c3ccc(OCCCOCc2ccccc2OC)cc3)ccc45
OpenEye OEToolkits 1.5.0COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)COc4ccc5c(c4)ccn5CC(=O)O
CACTVS 3.341COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CNCC3=O)COc4ccc5n(CC(O)=O)ccc5c4
CACTVS 3.341COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COc4ccc5n(CC(O)=O)ccc5c4
OpenEye OEToolkits 1.5.0COc1ccccc1COCCCOc2ccc(cc2)N3[C@H](CNCC3=O)COc4ccc5c(c4)ccn5CC(=O)O
FormulaC32 H35 N3 O7
Name(5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETIC ACID
ChEMBL
DrugBank
ZINCZINC000024801407
PDB chain2g26 Chain B Residue 805 [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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PDB2g26 Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring
Resolution2.1 Å
Binding residue
(original residue number in PDB)		D33 G35 W40 P42 Y78 V106 M109 P113 F114 A117 F119 D120 V122 D219 G221
Binding residue
(residue number reindexed from 1)		D31 G33 W38 P40 Y76 V104 M107 P111 F112 A115 F117 D118 V120 D215 G217
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D33 S36 N38 W40 Y78 D219 A222
Catalytic site (residue number reindexed from 1) D31 S34 N36 W38 Y76 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

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Molecular Function
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Biological Process
External links
PDB RCSB:2g26, PDBe:2g26, PDBj:2g26
PDBsum2g26
PubMed16480874
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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