Structure of PDB 3gw5 Chain A Binding Site BS01

Receptor Information
>3gw5 Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQI
QMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLF
DYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAM
DIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
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 A 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)		Q19 V36 D38 Y83 P118 F119 L121 A122 F124 D226 G228 A229 S230 M303
Binding residue
(residue number reindexed from 1)		Q16 V33 D35 Y80 P115 F116 L118 A119 F121 D223 G225 A226 S227 M300
Annotation score1
Binding affinityMOAD: ic50=0.47nM
PDBbind-CN: -logKd/Ki=9.33,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 D223 A226
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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