Structure of PDB 1fq7 Chain A Binding Site BS02

Receptor Information
>1fq7 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 information
Ligand ID2Y3
InChIInChI=1S/C37H58N6O6/c1-24(2)17-27(33(45)38-6)20-32(44)29(18-25-13-9-7-10-14-25)41-35(47)31(21-28-22-39-23-40-28)42-34(46)30(19-26-15-11-8-12-16-26)43-36(48)49-37(3,4)5/h8,11-12,15-16,22-25,27,29-32,44H,7,9-10,13-14,17-21H2,1-6H3,(H,38,45)(H,39,40)(H,41,47)(H,42,46)(H,43,48)/t27-,29+,30+,31+,32+/m1/s1
InChIKeyREDPJRNIRCVACW-UGMRNKNYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(NC)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cncn2)CC3CCCCC3
CACTVS 3.370CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C
OpenEye OEToolkits 1.7.0CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)C(=O)NC
OpenEye OEToolkits 1.7.0CC(C)CC(CC(C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)NC(=O)OC(C)(C)C)O)C(=O)NC
CACTVS 3.370CNC(=O)[CH](CC(C)C)C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C
FormulaC37 H58 N6 O6
NameN-(tert-butoxycarbonyl)-L-phenylalanyl-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-7-methyl-5-(methylcarbamoyl)octan-2-yl]-L-histidinamide
ChEMBLCHEMBL3142429
DrugBank
ZINCZINC000026497405
PDB chain1fq7 Chain A Residue 400 [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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PDB1fq7 X-ray structures of five renin inhibitors bound to saccharopepsin: exploration of active-site specificity.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Q13 I30 D32 G34 Y75 G76 T77 T111 F117 Y189 D215 G217 T218 S219
Binding residue
(residue number reindexed from 1)		Q14 I31 D33 G35 Y76 G77 T78 T112 F118 Y193 D218 G220 T221 S222
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.43,Ki=3.74uM
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0000324 fungal-type vacuole

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1fq7, PDBe:1fq7, PDBj:1fq7
PDBsum1fq7
PubMed11061973
UniProtP07267|CARP_YEAST Saccharopepsin (Gene Name=PEP4)

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