Structure of PDB 3gw5 Chain B Binding Site BS01

Receptor Information
>3gw5 Chain B (length=332) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGV
SVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVK
CNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPP
TGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID72X
InChIInChI=1S/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/m1/s1
InChIKeyLGUUOHMUYOBFQP-MAARLIENSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CNCC(CC1CCCCC1)NC(=O)N2CCCC(C2)C(CCCCOC)(c3cccc(c3)Cl)O
OpenEye OEToolkits 1.5.0CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](CCCCOC)(c3cccc(c3)Cl)O
CACTVS 3.341CNC[CH](CC1CCCCC1)NC(=O)N2CCC[CH](C2)[C](O)(CCCCOC)c3cccc(Cl)c3
CACTVS 3.341CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCCOC)c3cccc(Cl)c3
ACDLabs 10.04O=C(NC(CC1CCCCC1)CNC)N3CCCC(C(O)(c2cccc(Cl)c2)CCCCOC)C3
FormulaC28 H46 Cl N3 O3
Name(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide
ChEMBLCHEMBL496430
DrugBank
ZINCZINC000035985891
PDB chain3gw5 Chain B Residue 400 [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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PDB3gw5 Design and optimization of renin inhibitors: Orally bioavailable alkyl amines.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T18 Q19 Y20 D38 G40 Y83 T85 P118 F119 F124 D226 G228 S230
Binding residue
(residue number reindexed from 1)		T15 Q16 Y17 D35 G37 Y80 T82 P115 F116 F121 D218 G220 S222
Annotation score1
Binding affinityMOAD: ic50=0.47nM
BindingDB: IC50=0.47nM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 W45 Y83 D226 A229
Catalytic site (residue number reindexed from 1) D35 S38 N40 W42 Y80 D218 A221
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:3gw5, PDBe:3gw5, PDBj:3gw5
PDBsum3gw5
PubMed19457666
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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