Maude Pupin Bonsai team CRIStAL Lille University -...
Transcript of Maude Pupin Bonsai team CRIStAL Lille University -...
Visualization and edition of polymers with non linear structures
Maude Pupin
Bonsai teamCRIStAL
Lille University
Outline
● Tool design for nonribosomal peptides– Extensible to any complex polymer
● Context– What are nonribosomal peptides ?
● Structure representations● Tools● Conclusion and future work
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What are nonribosomal peptides ?
> 500 monomers(amino acids and others)
complex 2D structures(linear, cycles, branches)
various activities(antibiotic, siderophore...)
synthesized by huge enzymatic complexes
5 main specificitiesfor NRPs
synthesizedby bacteriaand fungi
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What are nonribosomal peptides ?
> 20 amino acidsfatty acids
carbohydratespolyketides
chromophores
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What are nonribosomal peptides ?
linear
cyclic partial cyclic
other
double cyclicbranched
various 2D structures, mainly non linear
ACV
actinomycin Dbacillibactin
vancomycin
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Specific needs for interesting peptides
Biological interest:unusual peptides
Computer science interest:need for specific algorithms
no existingtools
http://bioinfo.lifl.fr/norine/
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Norine: 4 structure representationsMonomeric structure Atomic structure
Textual representation for both structures
D-Pro,Ala,D-Ala,C10:0-NH2(2)-Ep(9)-oxo(8)@1,3@0,2@1,3@0,2CC2NC(=O)C(C)NC(=O)C3CCCN3(C(=O)C(CCCCCC(=O)C1CO1)NC2(=O))
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smiles2monomers
From the chemical structure to the monomeric structure
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Monomeric editor
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Monomeric visualisation
Algorithm for graph drawingSpecific strategies for simple structures
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Conclusion and future work
● Visualization and edition of any polymers● Source code available
– https://github.com/JurMich/EditORINE
– used in Norine
● Extension to edition of atomic structures drawn with monomers
● Interaction with HELM notation + Pistoia Alliance Public resources or BIRD (PDB peptides)
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Bonsai teamCRIStAL
Lille University
S. CabocheY. Dufresne
A. FlissiS. JanotL. Noé
L. Tonon
Collaborators
ProBioGEMInstitut C. Viollette
Lille University
M. ChevalierQ. EsmaeelC. FlahautP. JacquesV. Leclère
BiosustainabilityNovo Nordisk F
Tech Univ DenmarkK. Blin
T. Weber
PIGSwiss Institute of
bioinformaticsF. LisacekM. MullerE. Ricart
bililleLille University
J. Michalik
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What are nonribosomal peptides ?Various activities, several activities for some peptides
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What are nonribosomal peptides ?
Remediation of soils contaminated with
toxic metals
Plant protection against pathogensAvoid transplantation
rejection
Antibiotic
Anti-tumor
Diverse industrial applications
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NRP synthesis: high specificity
a givennonribosomal
peptide synthetase
a specificnonribosomal
peptide