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Receptor Information

>1fq4 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

2Y2

InChI

InChI=1S/C33H48N6O5S/c1-3-9-24(31(41)34-14-15-39-16-18-44-19-17-39)21-29(40)27(20-23-10-5-4-6-11-23)37-32(42)28(22-45-2)38-33(43)30-35-25-12-7-8-13-26(25)36-30/h1,7-8,12-13,23-24,27-29,40H,4-6,9-11,14-22H2,2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,43)/t24-,27+,28+,29-/m1/s1

InChIKey

MDCNERSXJOKFTF-ZLPBPMGLSA-N

SMILES

Software	SMILES
CACTVS 3.370	CSC[CH](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[CH](CC3CCCCC3)[CH](O)C[CH](CC#C)C(=O)NCCN4CCOCC4
OpenEye OEToolkits 1.7.0	CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](C[C@@H](CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3
CACTVS 3.370	CSC[C@H](NC(=O)c1[nH]c2ccccc2n1)C(=O)N[C@@H](CC3CCCCC3)[C@H](O)C[C@@H](CC#C)C(=O)NCCN4CCOCC4
OpenEye OEToolkits 1.7.0	CSCC(C(=O)NC(CC1CCCCC1)C(CC(CC#C)C(=O)NCCN2CCOCC2)O)NC(=O)c3[nH]c4ccccc4n3
ACDLabs 12.01	O=C(c2nc1ccccc1n2)NC(C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN4CCOCC4)CC#C)CSC

Formula

C33 H48 N6 O5 S

Name

N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfa nyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide;
CP-108,420

PDB chain

1fq4 Chain A Residue 338 [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	1fq4 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 D32 G34 Y75 G76 T77 I128 Y189 D215 G217 T218 S219
Binding residue (residue number reindexed from 1)	Q14 D33 G35 Y76 G77 T78 I129 Y193 D218 G220 T221 S222
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.40,Ki=398.0nM

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:1fq4, PDBe:1fq4, PDBj:1fq4
PDBsum	1fq4
PubMed	11061973
UniProt	P07267\|CARP_YEAST Saccharopepsin (Gene Name=PEP4)

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Structure of PDB 1fq4 Chain A Binding Site BS02