Structure of PDB 1fq5 Chain A Binding Site BS01

Receptor Information
>1fq5 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 ID0GM
InChIInChI=1S/C51H61N5O6/c1-32(2)24-44-46(57)29-48(59)54-45(25-33(3)4)50(61)53-31-35-13-9-12-34(26-35)30-52-47(58)23-22-43(51(62)56-44)55-49(60)40(27-38-18-10-16-36-14-5-7-20-41(36)38)28-39-19-11-17-37-15-6-8-21-42(37)39/h5-21,26,32-33,40,43-46,57H,22-25,27-31H2,1-4H3,(H,52,58)(H,53,61)(H,54,59)(H,55,60)(H,56,62)/t43-,44-,45-,46-/m0/s1
InChIKeyKFCMUWOMPCWWCH-AXYJRABVSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C6NC(C(O)CC(=O)NC(C(=O)NCc1cccc(c1)CNC(=O)CCC6NC(=O)C(Cc3c2ccccc2ccc3)Cc5c4ccccc4ccc5)CC(C)C)CC(C)C
OpenEye OEToolkits 1.7.0CC(C)CC1C(CC(=O)NC(C(=O)NCc2cccc(c2)CNC(=O)CCC(C(=O)N1)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)CC(C)C)O
CACTVS 3.370CC(C)C[CH]1NC(=O)[CH](CCC(=O)NCc2cccc(CNC(=O)[CH](CC(C)C)NC(=O)C[CH]1O)c2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56
OpenEye OEToolkits 1.7.0CC(C)C[C@H]1[C@H](CC(=O)N[C@H](C(=O)NCc2cccc(c2)CNC(=O)CC[C@@H](C(=O)N1)NC(=O)C(Cc3cccc4c3cccc4)Cc5cccc6c5cccc6)CC(C)C)O
CACTVS 3.370CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)NCc2cccc(CNC(=O)[C@H](CC(C)C)NC(=O)C[C@@H]1O)c2)NC(=O)C(Cc3cccc4ccccc34)Cc5cccc6ccccc56
FormulaC51 H61 N5 O6
NameN-[(5S,9S,10S,13S)-9-hydroxy-5,10-bis(2-methylpropyl)-4,7,12,16-tetraoxo-3,6,11,17-tetraazabicyclo[17.3.1]tricosa-1(23),19,21-trien-13-yl]-3-(naphthalen-1-yl)-2-(naphthalen-1-ylmethyl)propanamide;
CP-129,541
ChEMBL
DrugBank
ZINCZINC000098207809
PDB chain1fq5 Chain A Residue 338 [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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PDB1fq5 X-ray structures of five renin inhibitors bound to saccharopepsin: exploration of active-site specificity.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Q13 D32 Q74 Y75 G76 T77 T111 G115 F117 I120 I128 D215 G217 T218 S219 F291
Binding residue
(residue number reindexed from 1)		Q14 D33 Q75 Y76 G77 T78 T112 G116 F118 I121 I129 D218 G220 T221 S222 F294
Annotation score1
Binding affinityMOAD: Ki=4nM
PDBbind-CN: -logKd/Ki=8.40,Ki=4.0nM
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:1fq5, PDBe:1fq5, PDBj:1fq5
PDBsum1fq5
PubMed11061973
UniProtP07267|CARP_YEAST Saccharopepsin (Gene Name=PEP4)

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