Structure of PDB 3km4 Chain B Binding Site BS01

Receptor Information
>3km4 Chain B (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
VSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVV
KCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPP
PTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID22X
InChIInChI=1S/C28H45ClN4O3/c1-21(34)31-15-8-14-28(36,23-11-6-13-25(29)18-23)24-12-7-16-33(20-24)27(35)32-26(19-30-2)17-22-9-4-3-5-10-22/h6,11,13,18,22,24,26,30,36H,3-5,7-10,12,14-17,19-20H2,1-2H3,(H,31,34)(H,32,35)/t24-,26+,28-/m1/s1
InChIKeyPPGUIDOUTGLYCO-MAARLIENSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)NCCC[C@@](c1cccc(c1)Cl)([C@@H]2CCCN(C2)C(=O)N[C@@H](CC3CCCCC3)CNC)O
CACTVS 3.352CNC[C@H](CC1CCCCC1)NC(=O)N2CCC[C@H](C2)[C@@](O)(CCCNC(C)=O)c3cccc(Cl)c3
OpenEye OEToolkits 1.7.0CC(=O)NCCCC(c1cccc(c1)Cl)(C2CCCN(C2)C(=O)NC(CC3CCCCC3)CNC)O
CACTVS 3.352CNC[CH](CC1CCCCC1)NC(=O)N2CCC[CH](C2)[C](O)(CCCNC(C)=O)c3cccc(Cl)c3
FormulaC28 H45 Cl N4 O3
Name(3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide
ChEMBLCHEMBL589399
DrugBank
ZINCZINC000044460345
PDB chain3km4 Chain A Residue 341 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3km4 Optimization of orally bioavailable alkyl amine renin inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L117 F253
Binding residue
(residue number reindexed from 1)		L114 F246
Annotation score1
Binding affinityMOAD: ic50=1.3nM
PDBbind-CN: -logKd/Ki=8.89,IC50=1.3nM
BindingDB: IC50=1.3nM
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 D219 A222
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:3km4, PDBe:3km4, PDBj:3km4
PDBsum3km4
PubMed19959358
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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