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Receptor Information

>3own Chain B (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
KEDVFSFYYNRDSESLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMK
GVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYV
VKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIP
PPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

Ligand ID

3OW

InChI

InChI=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

InChIKey

NUOROLSRIMMSEX-CUPIEXAXSA-N

SMILES

Software	SMILES
CACTVS 3.370	CC(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
CACTVS 3.370	CC(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 1.7.0	CC(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
OpenEye OEToolkits 1.7.0	CC(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
ACDLabs 12.01	O=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

Formula

C37 H48 N4 O7 S

Name

PDB chain

3own Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3own Design and synthesis of potent macrocyclic renin inhibitors.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	T15 Q16 Y17 V33 D35 G37 Y80 S81 T82 F121 D223 T224 G225 A226 S227 Y228 S230 M300
Binding residue (residue number reindexed from 1)	T15 Q16 Y17 V33 D35 G37 Y80 S81 T82 F121 D220 T221 G222 A223 S224 Y225 S227 M297
Annotation score	1

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.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:3own, PDBe:3own, PDBj:3own
PDBsum	3own
PubMed	21112780
UniProt	P00797\|RENI_HUMAN Renin (Gene Name=REN)

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Structure of PDB 3own Chain B Binding Site BS01