Structure of PDB 4gjc Chain A Binding Site BS01

Receptor Information
>4gjc 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]
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSK
CSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVG
GITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQ
GVLKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQI
QMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLF
DYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAM
DIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID0MJ
InChIInChI=1S/C27H29N3O4S/c1-18-10-12-21(13-11-18)35(32,33)30-20-14-19(15-28-16-20)27(31)29-17-24-22-6-2-4-8-25(22)34-26-9-5-3-7-23(24)26/h2-13,19-20,24,28,30H,14-17H2,1H3,(H,29,31)/t19-,20+/m0/s1
InChIKeySOEKUZSTSXYGKH-VQTJNVASSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[C@H]2CNC[C@H](C2)C(=O)NC[C@H]3c4ccccc4Oc5ccccc35
ACDLabs 12.01O=S(=O)(c1ccc(cc1)C)NC5CC(C(=O)NCC3c4c(Oc2c3cccc2)cccc4)CNC5
CACTVS 3.370Cc1ccc(cc1)[S](=O)(=O)N[CH]2CNC[CH](C2)C(=O)NC[CH]3c4ccccc4Oc5ccccc35
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)N[C@@H]2C[C@@H](CNC2)C(=O)NCC3c4ccccc4Oc5c3cccc5
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC2CC(CNC2)C(=O)NCC3c4ccccc4Oc5c3cccc5
FormulaC27 H29 N3 O4 S
Name(3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide
ChEMBLCHEMBL2322208
DrugBank
ZINCZINC000036520222
PDB chain4gjc Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4gjc A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D32 G34 Y75 S76 T77 P111 F117 V120 D215 G217 I291 P292
Binding residue
(residue number reindexed from 1)		D38 G40 Y83 S84 T85 P118 F124 V127 D223 G225 I302 P303
Annotation score1
Binding affinityMOAD: ic50=0.09uM
PDBbind-CN: -logKd/Ki=7.05,IC50=0.09uM
BindingDB: IC50=90nM
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 Y83 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:4gjc, PDBe:4gjc, PDBj:4gjc
PDBsum4gjc
PubMed23360239
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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