Structure of PDB 1psa Chain B Binding Site BS01

Receptor Information
>1psa Chain B (length=326) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IGDEPLENYLDTEYFGTIGIGTPAQDFTVIFDTGSSNLWVPSVYCSSLAC
SDHNQFNPDDSSTFEATSQELSITYGTGSMTGILGYDTVQVGGISDTNQI
FGLSETEPGSFLYYAPFDGILGLAYPSISASGATPVFDNLWDQGLVSQDL
FSVYLSSNDDSGSVVLLGGIDSSYYTGSLNWVPVSVEGYWQITLDSITMD
GETIACSGGCQAIVDTGTSLLTGPTSAIANIQSDIGASENSDGEMVISCS
SIDSLPDIVFTINGVQYPLSPSAYILQDDDSCTSGFEGMDVPTSSGELWI
LGDVFIRQYYTVFDRANNKVGLAPVA
Ligand information
Ligand ID0ZL
InChIInChI=1S/C29H55N3O6/c1-8-38-29(37)32-24(15-19(4)5)28(36)31-23(14-18(2)3)27(35)30-22(17-21-12-10-9-11-13-21)26(34)25(33)16-20(6)7/h18-26,33-34H,8-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t22-,23-,24-,25-,26+/m0/s1
InChIKeyOAFXIYWBKGSXMT-WBAQKLHDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(OCC)NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(O)CC(C)C)CC(C)C)CC(C)C
CACTVS 3.341CCOC(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)C(=O)N[CH](CC1CCCCC1)[CH](O)[CH](O)CC(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@H]([C@H](CC(C)C)O)O
CACTVS 3.341CCOC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
OpenEye OEToolkits 1.5.0CCOC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCCC1)C(C(CC(C)C)O)O
FormulaC29 H55 N3 O6
NameN-(ethoxycarbonyl)-L-leucyl-N-[(1R,2S,3S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methylhexyl]-L-leucinamide
ChEMBLCHEMBL3142270
DrugBank
ZINCZINC000026377257
PDB chain1psa Chain B Residue 327 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1psa Structure of a pepsin/renin inhibitor complex reveals a novel crystal packing induced by minor chemical alterations in the inhibitor.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I30 D32 Y75 G76 T77 F111 F117 Y189 D215 G217 T218 S219 M289
Binding residue
(residue number reindexed from 1)		I30 D32 Y75 G76 T77 F111 F117 Y189 D215 G217 T218 S219 M289
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D32 S35 N37 W39 Y75 D215 T218
Catalytic site (residue number reindexed from 1) D32 S35 N37 W39 Y75 D215 T218
Enzyme Commision number 3.4.23.1: pepsin A.
Gene Ontology
Molecular Function
GO:0004190 aspartic-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1psa, PDBe:1psa, PDBj:1psa
PDBsum1psa
PubMed1418819
UniProtP00791|PEPA_PIG Pepsin A (Gene Name=PGA)

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