Structure of PDB 4gjd Chain A Binding Site BS01

Receptor Information
>4gjd Chain A (length=335) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKC
SRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGG
ITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQG
VLKEDVFSFYYNRDQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQM
KGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDY
VVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDI
PPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID0N0
InChIInChI=1S/C32H39N3O5S/c1-23-13-15-26(16-14-23)41(37,38)35-25-19-24(20-33-21-25)31(36)34-22-32(17-7-8-18-39-2)27-9-3-5-11-29(27)40-30-12-6-4-10-28(30)32/h3-6,9-16,24-25,33,35H,7-8,17-22H2,1-2H3,(H,34,36)/t24-,25+/m0/s1
InChIKeyLBPUIWQYAGTBDC-LOSJGSFVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(c1ccc(cc1)C)NC5CC(C(=O)NCC3(c4c(Oc2c3cccc2)cccc4)CCCCOC)CNC5
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC2CC(CNC2)C(=O)NCC3(c4ccccc4Oc5c3cccc5)CCCCOC
CACTVS 3.370COCCCC[C@]1(CNC(=O)[C@@H]2CNC[C@@H](C2)N[S](=O)(=O)c3ccc(C)cc3)c4ccccc4Oc5ccccc15
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@H](CNC2)C(=O)NCC3(c4ccccc4Oc5c3cccc5)CCCCOC
CACTVS 3.370COCCCC[C]1(CNC(=O)[CH]2CNC[CH](C2)N[S](=O)(=O)c3ccc(C)cc3)c4ccccc4Oc5ccccc15
FormulaC32 H39 N3 O5 S
Name(3S,5R)-N-{[9-(4-methoxybutyl)-9H-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide
ChEMBLCHEMBL2322207
DrugBank
ZINCZINC000095584308
PDB chain4gjd 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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PDB4gjd A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		Y14 V30 D32 G34 Y75 S76 T77 P111 F117 V120 D215 G217 I291
Binding residue
(residue number reindexed from 1)		Y19 V35 D37 G39 Y82 S83 T84 P117 F123 V126 D221 G223 I300
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,IC50=0.003uM
BindingDB: IC50=3.0nM
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 A218
Catalytic site (residue number reindexed from 1) D37 S40 N42 W44 Y82 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:4gjd, PDBe:4gjd, PDBj:4gjd
PDBsum4gjd
PubMed23360239
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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