Structure of PDB 4gj8 Chain A Binding Site BS01

Receptor Information
>4gj8 Chain A (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMK
GVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYV
VKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIP
PPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID0LU
InChIInChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2/t15-/m0/s1
InChIKeySJCVUEZFZDNDKT-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4
CACTVS 3.370O[C@@H](CC1c2ccccc2Sc3ccccc13)CN4CCCC4
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(c3ccccc3S2)CC(CN4CCCC4)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(c3ccccc3S2)C[C@@H](CN4CCCC4)O
CACTVS 3.370O[CH](CC1c2ccccc2Sc3ccccc13)CN4CCCC4
FormulaC20 H23 N O S
Name(2S)-1-(pyrrolidin-1-yl)-3-(9H-thioxanthen-9-yl)propan-2-ol
ChEMBL
DrugBank
ZINCZINC000095580770
PDB chain4gj8 Chain A Residue 1001 [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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PDB4gj8 A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y75 T77 P111 F112 A115 F117 S219 Y220
Binding residue
(residue number reindexed from 1)		Y80 T82 P115 F116 A119 F121 S224 Y225
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.30,Kd>500uM
BindingDB: Kd=>500000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 A218
Catalytic site (residue number reindexed from 1) D38 S41 N43 W45 Y80 D220 A223
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:4gj8, PDBe:4gj8, PDBj:4gj8
PDBsum4gj8
PubMed23360239
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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