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Receptor Information

>1fq6 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

0QF

InChI

InChI=1S/C31H52N4O7S2/c1-4-43-31(30(39)32-25(20-23-11-7-5-8-12-23)28(37)27(36)19-22(2)3)33-29(38)26(21-24-13-9-6-10-14-24)34-44(40,41)35-15-17-42-18-16-35/h6,9-10,13-14,22-23,25-28,31,34,36-37H,4-5,7-8,11-12,15-21H2,1-3H3,(H,32,39)(H,33,38)/t25-,26-,27-,28+,31-/m0/s1

InChIKey

KJPRBAWNGKPDKH-WKEJTYEPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	CCSC(C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O)NC(=O)C(Cc2ccccc2)NS(=O)(=O)N3CCOCC3
CACTVS 3.370	CCS[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)[C@@H](O)CC(C)C
ACDLabs 12.01	O=S(=O)(N1CCOCC1)NC(C(=O)NC(SCC)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)Cc3ccccc3
OpenEye OEToolkits 1.7.0	CCS[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H]([C@H](CC(C)C)O)O)NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)N3CCOCC3
CACTVS 3.370	CCS[CH](NC(=O)[CH](Cc1ccccc1)N[S](=O)(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)[CH](O)[CH](O)CC(C)C

Formula

C31 H52 N4 O7 S2

Name

N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morp holin-4-ylsulfonyl)-L-phenylalaninamide;
PD-133,450

PDB chain

1fq6 Chain A Residue 400 [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	1fq6 X-ray structures of five renin inhibitors bound to saccharopepsin: exploration of active-site specificity.
Resolution	2.7 Å
Binding residue (original residue number in PDB)	Q13 I30 D32 Y75 G76 T77 T111 I120 Y189 D215 G217 T218 S219 I300
Binding residue (residue number reindexed from 1)	Q14 I31 D33 Y76 G77 T78 T112 I121 Y193 D218 G220 T221 S222 I303
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.86,Ki=13.7nM

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:1fq6, PDBe:1fq6, PDBj:1fq6
PDBsum	1fq6
PubMed	11061973
UniProt	P07267\|CARP_YEAST Saccharopepsin (Gene Name=PEP4)

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Structure of PDB 1fq6 Chain A Binding Site BS01