Structure of PDB 4ryc Chain B Binding Site BS01

Receptor Information
>4ryc Chain B (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKC
SRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGG
ITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQG
VLKEDVFSFYYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQ
MKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFD
YVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMD
IPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR
Ligand information
Ligand ID3ZK
InChIInChI=1S/C27H39N3O6S/c1-19(2)30(27(31)21-9-12-25(35-5)26(15-21)36-14-6-13-34-4)18-22-16-28-17-24(22)29-37(32,33)23-10-7-20(3)8-11-23/h7-12,15,19,22,24,28-29H,6,13-14,16-18H2,1-5H3/t22-,24+/m0/s1
InChIKeyRCXREJXZQYBNRM-LADGPHEKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)N[C@@H]2CNC[C@H]2CN(C(C)C)C(=O)c3ccc(c(c3)OCCCOC)OC
CACTVS 3.385COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2N[S](=O)(=O)c3ccc(C)cc3)C(C)C
CACTVS 3.385COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2N[S](=O)(=O)c3ccc(C)cc3)C(C)C
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)NC2CNCC2CN(C(C)C)C(=O)c3ccc(c(c3)OCCCOC)OC
ACDLabs 12.01O=S(=O)(NC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)CNC2)c3ccc(cc3)C
FormulaC27 H39 N3 O6 S
Name4-methoxy-3-(3-methoxypropoxy)-N-{[(3S,4S)-4-{[(4-methylphenyl)sulfonyl]amino}pyrrolidin-3-yl]methyl}-N-(propan-2-yl)benzamide
ChEMBLCHEMBL3400460
DrugBank
ZINCZINC000166213296
PDB chain4ryc Chain B 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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PDB4ryc trans-(3S,4S)-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part I: Prime site exploration using an amino linker.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		T12 Q13 Y14 V30 D32 G34 Y75 S76 P111 L114 A115 F117 Q128 L213 D215 G217 A218 T295
Binding residue
(residue number reindexed from 1)		T17 Q18 Y19 V35 D37 G39 Y82 S83 P117 L120 A121 F123 Q134 L220 D222 G224 A225 T305
Annotation score1
Binding affinityMOAD: ic50=0.08uM
BindingDB: IC50=80nM
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 D222 A225
Enzyme Commision number 3.4.23.15: renin.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4ryc, PDBe:4ryc, PDBj:4ryc
PDBsum4ryc
PubMed25782742
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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