Structure of PDB 3own Chain A Binding Site BS01

Receptor Information
>3own 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
KEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMK
GVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYV
VKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIP
PPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID3OX
InChIInChI=1S/C37H48N4O7S/c1-23(2)20-38-37(45)31(24(3)4)19-33(42)32-22-48-21-25-11-10-14-27(15-25)34(26-12-8-7-9-13-26)40-36(44)29-16-28(35(43)39-32)17-30(18-29)41(5)49(6,46)47/h7-18,23-24,31-34,42H,19-22H2,1-6H3,(H,38,45)(H,39,43)(H,40,44)/t31-,32-,33-,34+/m0/s1
InChIKeyNUOROLSRIMMSEX-GZXHTMMISA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)CNC(=O)[C@@H](C[C@H](O)[C@@H]1COCc2cccc(c2)[C@H](NC(=O)c3cc(cc(c3)C(=O)N1)N(C)[S](C)(=O)=O)c4ccccc4)C(C)C
OpenEye OEToolkits 1.7.0CC(C)CNC(=O)[C@@H](C[C@@H]([C@@H]1COCc2cccc(c2)[C@H](NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N1)c4ccccc4)O)C(C)C
CACTVS 3.370CC(C)CNC(=O)[CH](C[CH](O)[CH]1COCc2cccc(c2)[CH](NC(=O)c3cc(cc(c3)C(=O)N1)N(C)[S](C)(=O)=O)c4ccccc4)C(C)C
OpenEye OEToolkits 1.7.0CC(C)CNC(=O)C(CC(C1COCc2cccc(c2)C(NC(=O)c3cc(cc(c3)N(C)S(=O)(=O)C)C(=O)N1)c4ccccc4)O)C(C)C
ACDLabs 12.01O=C(NCC(C)C)C(C(C)C)CC(O)C4NC(=O)c1cc(cc(c1)C(=O)NC(c2ccccc2)c3cccc(c3)COC4)N(C)S(=O)(=O)C
FormulaC37 H48 N4 O7 S
Name
ChEMBL
DrugBank
ZINCZINC000058632044
PDB chain3own Chain A Residue 500 [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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PDB3own Design and synthesis of potent macrocyclic renin inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q16 D35 G37 Y80 T82 P115 L118 F121 Q132 D223 G225 A226 S227 Y228 S230 M300
Binding residue
(residue number reindexed from 1)		Q16 D35 G37 Y80 T82 P115 L118 F121 Q132 D220 G222 A223 S224 Y225 S227 M297
Annotation score1
Binding affinityMOAD: Ki=34nM
PDBbind-CN: -logKd/Ki=7.47,Ki=34nM
Enzymatic activity
Catalytic site (original residue number in PDB) D35 S38 N40 W42 Y80 D223 A226
Catalytic site (residue number reindexed from 1) D35 S38 N40 W42 Y80 D220 A223
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
View graph for
Biological Process
External links
PDB RCSB:3own, PDBe:3own, PDBj:3own
PDBsum3own
PubMed21112780
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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