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- BIRD-PRD_000314: METHOXYSUCCINYL-ALA-ALA-PRO-ALANINE BORONIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000314
StatusStatus: REF ONLY
NameMETHOXYSUCCINYL-ALA-ALA-PRO-ALANINE BORONIC ACID

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Function: inhibitor of alpha-lytic protease , EC: 3.4.21.12EC: inhibitor of alpha-lytic protease , EC: 3.4.21.12 / Info source: PubMed: 7500345
External info
FamilyAAP-boronic acid inhibitors

MeOSuc-Ala-Ala-Pro-boroIle / METHOXYSUCCINYL-ALA-ALA-PRO-ALANINE BORONIC ACID / O-methylsuccinyl-alanyl-alanyl-prolyl-borophenylalanine ...MeOSuc-Ala-Ala-Pro-boroIle / METHOXYSUCCINYL-ALA-ALA-PRO-ALANINE BORONIC ACID / O-methylsuccinyl-alanyl-alanyl-prolyl-borophenylalanine / METHOXYSUCCINYL-ALA-ALA-PRO-VALINE BORONIC ACID / N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-prolinamide / N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)pentyl]-L-prolinamide

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Chemical information

Composition
Formula: C18H31BN4O8 / Formula weight: 442.272
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NC(B(O)O)C)C1N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)OC)C)C)CCC1
CACTVS 3.370COC(=O)CCC(=O)N[CH](C)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](C)B(O)O
OpenEye OEToolkits 1.7.6B(C(C)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(C)NC(=O)CCC(=O)OC)(O)O

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SMILES CANONICAL

CACTVS 3.370COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)B(O)O
OpenEye OEToolkits 1.7.6B([C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCC(=O)OC)(O)O

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InChI

InChI 1.03InChI=1S/C18H31BN4O8/c1-10(20-14(24)7-8-15(25)31-4)16(26)21-11(2)18(28)23-9-5-6-13(23)17(27)22-12(3)19(29)30/h10-13,29-30H,5-9H2,1-4H3,(H,20,24)(H,21,26)(H,22,27)/t10-,11?,12-,13?/m0/s1

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InChIKey

InChI 1.03DEEKOPUDSUGYBY-QCXCNERSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-methoxy-4-oxobutanoyl)-L-alanyl-L-alanyl-N-[(1R)-1-(dihydroxyboranyl)ethyl]-L-prolinamide
OpenEye OEToolkits 1.7.6[(1R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[(4-methoxy-4-oxidanylidene-butanoyl)amino]propanoyl]amino]propanoyl]pyrrolidin-2-yl]carbonylamino]ethyl]boronic acid

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PDB entries

Showing all 5 items

PDB-1gbb:
Alpha-lytic protease with met 190 replaced by ALA AND GLY 216 replaced by ALA complex with METHOXYSUCCINYL-ALA-ALA-PRO-ALANINE BORONIC ACID

PDB-1gbf:
ALPHA-LYTIC PROTEASE WITH MET 190 REPLACED BY ALA AND GLY 216 REPLACED BY LEU COMPLEX WITH METHOXYSUCCINYL-ALA-ALA-PRO-ALANINE BORONIC ACID

PDB-1gbk:
ALPHA-LYTIC PROTEASE WITH MET 190 REPLACED BY ALA COMPLEX WITH METHOXYSUCCINYL-ALA-ALA-PRO-ALANINE BORONIC ACID

PDB-1p02:
STRUCTURE ANALYSIS OF SPECIFICITY. ALPHA-LYTIC PROTEASE COMPLEXES WITH ANALOGUES OF REACTION INTERMEDIATES

PDB-5lpr:
STRUCTURAL BASIS FOR BROAD SPECIFICITY IN ALPHA-LYTIC PROTEASE MUTANTS

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