Structure of PDB 4gj9 Chain A Binding Site BS01

Receptor Information
>4gj9 Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCS
TACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVT
QMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKE
DVFSFYYNRDSSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKG
VSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVV
KCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPP
PTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID0M2
InChIInChI=1S/C19H20N2O/c1-13(22)10-21-11-16-14-6-2-4-8-18(14)20-19-9-5-3-7-15(19)17(16)12-21/h2-9,13,20,22H,10-12H2,1H3/t13-/m1/s1
InChIKeyKUHCFTHIRUPZQC-CYBMUJFWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O
CACTVS 3.370C[C@@H](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
OpenEye OEToolkits 1.7.6CC(CN1CC2=C(C1)c3ccccc3Nc4c2cccc4)O
CACTVS 3.370C[CH](O)CN1CC2=C(C1)c3ccccc3Nc4ccccc24
ACDLabs 12.01OC(C)CN4CC2=C(c3c(Nc1ccccc12)cccc3)C4
FormulaC19 H20 N2 O
Name(2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol
ChEMBL
DrugBank
ZINCZINC000095920583
PDB chain4gj9 Chain A Residue 1001 [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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PDB4gj9 A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		Q13 Y14 V30 Y75 T77 P111 F112 A115 F117 T216 G217 S219
Binding residue
(residue number reindexed from 1)		Q17 Y18 V34 Y78 T80 P113 F114 A117 F119 T220 G221 S223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.30,Kd>500uM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 A218
Catalytic site (residue number reindexed from 1) D36 S39 N41 W43 Y78 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:4gj9, PDBe:4gj9, PDBj:4gj9
PDBsum4gj9
PubMed23360239
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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