Structure of PDB 1hrn Chain B Binding Site BS01

Receptor Information
>1hrn Chain B (length=333) 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
PTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID03D
InChIInChI=1S/C30H49NO5/c1-20(2)15-28(34)29(35)25(17-21-9-5-3-6-10-21)31-30(36)24(16-23-13-14-23)19-27(33)26(32)18-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-29,32-35H,3,5-6,9-10,13-19H2,1-2H3,(H,31,36)/t24-,25+,26+,27+,28+,29-/m1/s1
InChIKeyLRMIUNSMKAGCAH-ZGLCPUQGSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC(CC1CCCCC1)C(O)C(O)CC(C)C)C(CC2CC2)CC(O)C(O)Cc3ccccc3
CACTVS 3.370CC(C)C[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](CC2CC2)C[CH](O)[CH](O)Cc3ccccc3
OpenEye OEToolkits 1.7.2CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2CC2)C[C@@H]([C@H](Cc3ccccc3)O)O)O)O
CACTVS 3.370CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC2CC2)C[C@H](O)[C@@H](O)Cc3ccccc3
OpenEye OEToolkits 1.7.2CC(C)CC(C(C(CC1CCCCC1)NC(=O)C(CC2CC2)CC(C(Cc3ccccc3)O)O)O)O
FormulaC30 H49 N O5
Name(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
ChEMBL
DrugBank
ZINCZINC000003917041
PDB chain1hrn Chain B Residue 391 [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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PDB1hrn High resolution crystal structures of recombinant human renin in complex with polyhydroxymonoamide inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D32 G34 Y75 S76 T77 P111 L114 A115 F117 D215 G217 S219
Binding residue
(residue number reindexed from 1)		D35 G37 Y80 S81 T82 P115 L118 A119 F121 D219 G221 S223
Annotation score1
Binding affinityMOAD: ic50=9nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 A218
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:1hrn, PDBe:1hrn, PDBj:1hrn
PDBsum1hrn
PubMed7608971
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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