Structure of PDB 4gj9 Chain B Binding Site BS01

Receptor Information
>4gj9 Chain B (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGIT
VTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVL
KEDVFSFYYNRDSSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQM
KGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDY
VVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDI
PPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
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 B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 A115 F117 T216 G217 S219
Binding residue
(residue number reindexed from 1)		Q19 Y20 V36 Y80 T82 P115 A119 F121 T222 G223 S225
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 A218
Catalytic site (residue number reindexed from 1) D38 S41 N43 W45 Y80 D221 A224
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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