Structure of PDB 3g72 Chain B Binding Site BS01

Receptor Information
>3g72 Chain B (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
GVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQ
MKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFD
YVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMD
IPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand IDA6T
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-/m0/s1
InChIKeySXZFQYPWEANJGQ-DWACAAAGSA-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([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
CACTVS 3.341Fc1ccc(F)c(OCCCc2ccc(cc2)C3=C([C@@H]4CNC[C@H](C3)N4)C(=O)N(Cc5cccc(Cl)c5Cl)C6CC6)c1Cl
FormulaC33 H32 Cl3 F2 N3 O2
Name(1S,5R)-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
ChEMBLCHEMBL500811
DrugBank
ZINCZINC000039260570
PDB chain3g72 Chain B Residue 343 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3g72 Design and Preparation of Potent, Nonpeptidic, Bioavailable Renin Inhibitors
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D38 G40 W45 L81 Y83 V111 M114 P118 F119 A122 F124 D125 V127 D226 G228
Binding residue
(residue number reindexed from 1)		D38 G40 W45 L81 Y83 V111 M114 P118 F119 A122 F124 D125 V127 D222 G224
Annotation score1
Binding affinityMOAD: ic50=0.8nM
BindingDB: IC50=88nM
Enzymatic activity
Catalytic site (original residue number in PDB) D38 S41 N43 W45 Y83 D226 A229
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3g72, PDBe:3g72, PDBj:3g72
PDBsum3g72
PubMed19358611
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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