Structure of PDB 4q1n Chain A Binding Site BS01

Receptor Information
>4q1n Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVG
GITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQ
GVLKEDVFSFYYNRDQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQ
MKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFD
YVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMD
IPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID2Y9
InChIInChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
InChIKeyYOVGCKBDPOHLAV-CNIHBODFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOCC(CC(C)C)NC(=O)C1CNCC(C1O)C(=O)N(c2ccc(cn2)C(C)C)C3CC3
CACTVS 3.385CCOC[CH](CC(C)C)NC(=O)[CH]1CNC[CH]([CH]1O)C(=O)N(C2CC2)c3ccc(cn3)C(C)C
CACTVS 3.385CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C2CC2)c3ccc(cn3)C(C)C
OpenEye OEToolkits 1.7.6CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(c2ccc(cn2)C(C)C)C3CC3
ACDLabs 12.01O=C(N(c1ncc(cc1)C(C)C)C2CC2)C3C(O)C(C(=O)NC(CC(C)C)COCC)CNC3
FormulaC26 H42 N4 O4
Name(3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide
ChEMBLCHEMBL3318957
DrugBank
ZINCZINC000098208350
PDB chain4q1n Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4q1n Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		D32 G34 R74 Y75 S76 T77 P111 A115 F117 V120 I130 D215 G217 A218 I291
Binding residue
(residue number reindexed from 1)		D38 G40 R82 Y83 S84 T85 P118 A122 F124 V127 I137 D222 G224 A225 I301
Annotation score1
Binding affinityMOAD: ic50=0.2nM
PDBbind-CN: -logKd/Ki=9.70,IC50=0.2nM
BindingDB: IC50=0.200000nM
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 Y83 D222 A225
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:4q1n, PDBe:4q1n, PDBj:4q1n
PDBsum4q1n
PubMed25050166
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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