Structure of PDB 3g70 Chain A Binding Site BS01

Receptor Information
>3g70 Chain A (length=334) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
VSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVV
KCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPP
PTGPTWALGATFIRKFYTEFDRRNNRIGFALARH
Ligand information
Ligand IDA5T
InChIInChI=1S/C33H32Cl3F2N3O2/c34-25-5-1-4-21(30(25)35)18-41(23-10-11-23)33(42)29-24(15-22-16-39-17-28(29)40-22)20-8-6-19(7-9-20)3-2-14-43-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39-40H,2-3,10-11,14-18H2/t22-,28-/m1/s1
InChIKeySXZFQYPWEANJGQ-SKCUWOTOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(C[C@@H]4CNC[C@H]3N4)c5ccc(cc5)CCCOc6c(ccc(c6Cl)F)F
CACTVS 3.341Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([C@H]4CNC[C@@H](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl)C6CC6)c1Cl
CACTVS 3.341Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([CH]4CNC[CH](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl)C6CC6)c1Cl
ACDLabs 10.04Clc1cccc(c1Cl)CN(C(=O)C4=C(c2ccc(cc2)CCCOc3c(F)ccc(F)c3Cl)CC5NC4CNC5)C6CC6
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)Cl)CN(C2CC2)C(=O)C3=C(CC4CNCC3N4)c5ccc(cc5)CCCOc6c(ccc(c6Cl)F)F
FormulaC33 H32 Cl3 F2 N3 O2
Name(1R,5S)-7-{4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl}-N-cyclopropyl-N-(2,3-dichlorobenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
ChEMBLCHEMBL509903
DrugBank
ZINCZINC000039260435
PDB chain3g70 Chain A Residue 342 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g70 Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D38 G40 L81 M114 F119 A122 F124 D125 V127 D226 G228
Binding residue
(residue number reindexed from 1)		D35 G37 L78 M111 F116 A119 F121 D122 V124 D219 G221
Annotation score1
Binding affinityMOAD: ic50=0.4nM
PDBbind-CN: -logKd/Ki=9.40,IC50=0.4nM
BindingDB: IC50=36nM
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:3g70, PDBe:3g70, PDBj:3g70
PDBsum3g70
PubMed19358611
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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