Structure of PDB 4rz1 Chain B Binding Site BS01

Receptor Information
>4rz1 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 ID3ZN
InChIInChI=1S/C28H39N3O6/c1-20(2)31(27(32)22-11-12-24(35-4)25(15-22)36-14-8-13-34-3)19-23-17-29-18-26(23)37-28(33)30-16-21-9-6-5-7-10-21/h5-7,9-12,15,20,23,26,29H,8,13-14,16-19H2,1-4H3,(H,30,33)/t23-,26+/m0/s1
InChIKeyWGHJKYWWSVIRLL-JYFHCDHNSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(OC2C(CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)CNC2)NCc3ccccc3
CACTVS 3.385COCCCOc1cc(ccc1OC)C(=O)N(C[CH]2CNC[CH]2OC(=O)NCc3ccccc3)C(C)C
OpenEye OEToolkits 1.7.6CC(C)N(CC1CNCC1OC(=O)NCc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
OpenEye OEToolkits 1.7.6CC(C)N(C[C@@H]1CNC[C@H]1OC(=O)NCc2ccccc2)C(=O)c3ccc(c(c3)OCCCOC)OC
CACTVS 3.385COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc3ccccc3)C(C)C
FormulaC28 H39 N3 O6
Name(3S,4S)-4-({[4-methoxy-3-(3-methoxypropoxy)benzoyl](propan-2-yl)amino}methyl)pyrrolidin-3-yl benzylcarbamate
ChEMBLCHEMBL3403995
DrugBank
ZINCZINC000168412408
PDB chain4rz1 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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PDB4rz1 trans-3,4-Disubstituted pyrrolidines as inhibitors of the human aspartyl protease renin. Part II: Prime site exploration using an oxygen linker.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		T12 Q13 V30 D32 G34 Y75 S76 T77 P111 L114 F117 L213 D215 G217 A218 I291 T295
Binding residue
(residue number reindexed from 1)		T17 Q18 V35 D37 G39 Y82 S83 T84 P117 L120 F123 L220 D222 G224 A225 I301 T305
Annotation score1
Binding affinityBindingDB: 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

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Molecular Function
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Biological Process
External links
PDB RCSB:4rz1, PDBe:4rz1, PDBj:4rz1
PDBsum4rz1
PubMed25754490
UniProtP00797|RENI_HUMAN Renin (Gene Name=REN)

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