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Receptor Information

>3q5h Chain B (length=338) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

LGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCS
RLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGI
TVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGV
LKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQ
IQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRL
FDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHA
MDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR

Ligand ID

RX6

InChI

InChI=1S/C26H41ClN4O5/c1-28-16-23(14-19-6-5-12-35-18-19)30-25(32)31-11-4-8-21(17-31)24(20-7-3-9-22(27)15-20)36-13-10-29-26(33)34-2/h3,7,9,15,19,21,23-24,28H,4-6,8,10-14,16-18H2,1-2H3,(H,29,33)(H,30,32)/t19-,21-,23+,24+/m1/s1

InChIKey

GCNDDOJRCKHYLZ-ZXMXYHOLSA-N

SMILES

Software	SMILES
ACDLabs 12.01	Clc1cccc(c1)C(OCCNC(=O)OC)C3CCCN(C(=O)NC(CC2CCCOC2)CNC)C3
OpenEye OEToolkits 1.7.0	CNCC(CC1CCCOC1)NC(=O)N2CCCC(C2)C(c3cccc(c3)Cl)OCCNC(=O)OC
OpenEye OEToolkits 1.7.0	CNC[C@H](C[C@H]1CCCOC1)NC(=O)N2CCC[C@H](C2)[C@H](c3cccc(c3)Cl)OCCNC(=O)OC
CACTVS 3.370	CNC[CH](C[CH]1CCCOC1)NC(=O)N2CCC[CH](C2)[CH](OCCNC(=O)OC)c3cccc(Cl)c3
CACTVS 3.370	CNC[C@H](C[C@H]1CCCOC1)NC(=O)N2CCC[C@H](C2)[C@@H](OCCNC(=O)OC)c3cccc(Cl)c3

Formula

C26 H41 Cl N4 O5

Name

methyl (2-{(R)-(3-chlorophenyl)[(3R)-1-({(2S)-1-(methylamino)-3-[(3R)-tetrahydro-2H-pyran-3-yl]propan-2-yl}carbamoyl)piperidin-3-yl]methoxy}ethyl)carbamate

PDB chain

3q5h Chain B Residue 335 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3q5h Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility.
Resolution	2.16 Å
Binding residue (original residue number in PDB)	T12 Q13 Y14 V30 D32 G34 Y75 S76 T77 P111 F112 F117 Y155 D215 T216 G217 A218
Binding residue (residue number reindexed from 1)	T16 Q17 Y18 V34 D36 G38 Y81 S82 T83 P116 F117 F122 Y160 D224 T225 G226 A227
Annotation score	1
Binding affinity	BindingDB: IC50=0.48nM

Catalytic site (original residue number in PDB)	D32 S35 N37 W39 Y75 D215 A218
Catalytic site (residue number reindexed from 1)	D36 S39 N41 W43 Y81 D224 A227
Enzyme Commision number	3.4.23.15: renin.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

PDB	RCSB:3q5h, PDBe:3q5h, PDBj:3q5h
PDBsum	3q5h
PubMed	24900262
UniProt	P00797\|RENI_HUMAN Renin (Gene Name=REN)

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Structure of PDB 3q5h Chain B Binding Site BS01