BioLiP

Receptor Information

>1fq8 Chain A (length=329) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GGHDVPLTNYLNAQYYTDITLGTPPQNFKVILDTGSSNLWVPSNECGSLA
CFLHSKYDHEASSSYKANGTEFAIQYGTGSLEGYISQDTLSIGDLTIPKQ
DFAEATSEPGLTFAFGKFDGILGLGYDTISVDKVVPPFYNAIQQDLLDEK
RFAFYLGDTSKDTENGGEATFGGIDESKFKGDITWLPVRRKAYWEVKFEG
IGLGDEYAELESHGAAIDTGTSLITLPSGLAEMINAEIGAKKGWTGQYTL
DCNTRDNLPDLIFNFNGYNFTIGPYDYTLEVSGSCISAITPMDFPEPVGP
LAIVGDAFLRKYYSIYDIGNNAVGLAKAI

Ligand ID

2Y4

InChI

InChI=1S/C32H49F2N5O6/c1-3-4-15-24(28(41)37-25(20-22-11-7-5-8-12-22)27(40)32(33,34)30(43)35-2)36-29(42)26(21-23-13-9-6-10-14-23)38-31(44)39-16-18-45-19-17-39/h6,9-10,13-14,22,24-27,40H,3-5,7-8,11-12,15-21H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t24-,25-,26-,27+/m0/s1

InChIKey

ZUBYZUAWOJPWQU-YIPNQBBMSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](C(C(=O)NC)(F)F)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3
CACTVS 3.370	CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(F)(F)C(=O)NC
ACDLabs 12.01	O=C(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(F)(F)C(=O)NC)CCCC)Cc2ccccc2)N3CCOCC3
OpenEye OEToolkits 1.7.0	CCCCC(C(=O)NC(CC1CCCCC1)C(C(C(=O)NC)(F)F)O)NC(=O)C(Cc2ccccc2)NC(=O)N3CCOCC3
CACTVS 3.370	CCCC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)[CH](O)C(F)(F)C(=O)NC

Formula

C32 H49 F2 N5 O6

Name

N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-pentan-2-yl]amino]-1-oxo-hexan-2 -yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholine-4-carboxamide;
CP-81,198

PDB chain

1fq8 Chain A Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1fq8 X-ray structures of five renin inhibitors bound to saccharopepsin: exploration of active-site specificity.
Resolution	2.8 Å
Binding residue (original residue number in PDB)	Q13 I30 D32 Y75 G76 T77 F117 D215 G217 T218 S219
Binding residue (residue number reindexed from 1)	Q14 I31 D33 Y76 G77 T78 F118 D218 G220 T221 S222
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.03,Ki=0.94uM

Catalytic site (original residue number in PDB)	D32 S35 N37 W39 Y75 D215 T218
Catalytic site (residue number reindexed from 1)	D33 S36 N38 W40 Y76 D218 T221
Enzyme Commision number	3.4.23.25: saccharopepsin.

	Molecular Function
GO:0004190	aspartic-type endopeptidase activity

	Biological Process
GO:0006508	proteolysis

	Cellular Component
GO:0000324	fungal-type vacuole

PDB	RCSB:1fq8, PDBe:1fq8, PDBj:1fq8
PDBsum	1fq8
PubMed	11061973
UniProt	P07267\|CARP_YEAST Saccharopepsin (Gene Name=PEP4)

[Back to BioLiP]

Structure of PDB 1fq8 Chain A Binding Site BS01