Structure of PDB 4pyv Chain A Binding Site BS01

Receptor Information
>4pyv Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCS
RLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGI
TVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGV
LKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQM
KGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDY
VVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDI
PPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID2XF
InChIInChI=1S/C21H29Cl2N3O3/c1-21(2,3)29-20(28)25-15-9-14(10-24-11-15)19(27)26(16-7-8-16)12-13-5-4-6-17(22)18(13)23/h4-6,14-16,24H,7-12H2,1-3H3,(H,25,28)/t14-,15+/m1/s1
InChIKeyVPHFZAIDKCROMZ-CABCVRRESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[CH]1CNC[CH](C1)C(=O)N(Cc2cccc(Cl)c2Cl)C3CC3
CACTVS 3.385CC(C)(C)OC(=O)N[C@@H]1CNC[C@@H](C1)C(=O)N(Cc2cccc(Cl)c2Cl)C3CC3
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)NC1CC(CNC1)C(=O)N(Cc2cccc(c2Cl)Cl)C3CC3
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N[C@H]1C[C@H](CNC1)C(=O)N(Cc2cccc(c2Cl)Cl)C3CC3
ACDLabs 12.01Clc1cccc(c1Cl)CN(C(=O)C2CNCC(NC(=O)OC(C)(C)C)C2)C3CC3
FormulaC21 H29 Cl2 N3 O3
Nametert-butyl {(3S,5R)-5-[cyclopropyl(2,3-dichlorobenzyl)carbamoyl]piperidin-3-yl}carbamate
ChEMBLCHEMBL3318932
DrugBank
ZINCZINC000146548910
PDB chain4pyv 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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PDB4pyv Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		V30 D32 G34 R74 Y75 T77 P111 F117 D215 G217
Binding residue
(residue number reindexed from 1)		V34 D36 G38 R80 Y81 T83 P116 F122 D221 G223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.70,IC50=200nM
BindingDB: IC50=200nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 A218
Catalytic site (residue number reindexed from 1) D36 S39 N41 W43 Y81 D221 A224
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:4pyv, PDBe:4pyv, PDBj:4pyv
PDBsum4pyv
PubMed25050166
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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