Structure of PDB 3q3t Chain A Binding Site BS01

Receptor Information
>3q3t Chain A (length=337) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSR
LYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQI
QMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLF
DYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAM
DIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand IDRX0
InChIInChI=1S/C29H40N2O4/c1-35-17-8-7-15-29(34,25-14-6-5-13-24(25)21-10-3-2-4-11-21)23-12-9-16-31(20-23)28(33)22-18-26(30)27(32)19-22/h2-6,10-11,13-14,22-23,26-27,32,34H,7-9,12,15-20,30H2,1H3/t22-,23+,26+,27-,29-/m0/s1
InChIKeyGBAKDRIJFSDCNN-YJFNBJRFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N3CCCC(C(O)(c2ccccc2c1ccccc1)CCCCOC)C3)C4CC(N)C(O)C4
CACTVS 3.370COCCCC[C](O)([CH]1CCCN(C1)C(=O)[CH]2C[CH](N)[CH](O)C2)c3ccccc3c4ccccc4
OpenEye OEToolkits 1.7.0COCCCC[C@@](c1ccccc1c2ccccc2)([C@@H]3CCCN(C3)C(=O)[C@H]4C[C@H]([C@H](C4)O)N)O
OpenEye OEToolkits 1.7.0COCCCCC(c1ccccc1c2ccccc2)(C3CCCN(C3)C(=O)C4CC(C(C4)O)N)O
CACTVS 3.370COCCCC[C@](O)([C@@H]1CCCN(C1)C(=O)[C@H]2C[C@@H](N)[C@@H](O)C2)c3ccccc3c4ccccc4
FormulaC29 H40 N2 O4
Name[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]{(3R)-3-[(1S)-1-(biphenyl-2-yl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl}methanone
ChEMBLCHEMBL1818050
DrugBank
ZINCZINC000072114852
PDB chain3q3t 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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PDB3q3t Biphenyl/diphenyl ether renin inhibitors: Filling the S1 pocket of renin via the S3 pocket.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T12 Q13 Y14 D32 S76 T77 F117 D215 G217
Binding residue
(residue number reindexed from 1)		T15 Q16 Y17 D35 S81 T82 F121 D223 G225
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.43,IC50=37nM
BindingDB: IC50=37nM
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 D223 A226
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:3q3t, PDBe:3q3t, PDBj:3q3t
PDBsum3q3t
PubMed21741239
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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