Tuesday, 17 December 2013

S.M.I.L.E.S

SMILES~








Smiles is sedekah~~

BUT, this S.M.I.L.E.S is about the Simplified Molecular-Input Line-Entry System or SMILES is a specification in form of a line notation for describing the structure of chemicalmolecules using short ASCII strings. SMILES strings can be imported by most molecule editors for conversion back into two-dimensional drawings orthree-dimensional models of the molecules.
The original SMILES specification was initiated by the author David Weininger at the USEPA Mid-Continent Ecology Division Laboratory in Duluth in the 1980s.[1][2][3] Acknowledged for their parts in the early development were "Gilman Veith and Rose Russo (USEPA) and Albert Leo and Corwin Hansch (Pomona College) for supporting the work, and Arthur Weininger (Pomona; Daylight CIS) and Jeremy Scofield (Cedar River Software, Renton, WA) for assistance in programming the system."[4] The Environmental Protection Agency funded the initial project to develop SMILES.[5][6]
It has since been modified and extended by others, most notably by Daylight Chemical Information Systems Inc. In 2007, an open standard called "OpenSMILES" was developed by the Blue Obelisk open-source chemistry community. Other 'linear' notations include theWiswesser Line Notation (WLN), ROSDAL and SLN (Tripos Inc).
In July 2006, the IUPAC introduced the InChI as a standard for formula representation. SMILES is generally considered to have the advantage of being slightly more human-readable than InChI; it also has a wide base of software support with extensive theoretical (e.g.,graph theory) backing.


           



                                                            SMILES BONDS

             There are 4 types of bonds:

Bonds
Symbol
Single
-
Double
=
Triple
#
Aromatic
:




example:






                                                             SMILES notation: C=C






                                                            SMILES notation: C#C





any information please refer to this link:





Wednesday, 11 December 2013

Protein Data Bank

DO you know what is Protein Data Bank?



The Protein Data Bank (PDB) is a repository for the three-dimensional structural data of large biological molecules, such as proteins and nucleic acids. (See also crystallographic database.) The data, typically obtained by X-ray crystallography or NMR spectroscopy and submitted by biologists and biochemists from around the world, are freely accessible on the Internet via the websites of its member organisations (PDBe, PDBj, and RCSB). The PDB is overseen by an organization called the Worldwide Protein Data Bank, wwPDB.
The PDB is a key resource in areas of structural biology, such as structural genomics. Most major scientific journals, and some funding agencies, such as the NIH in the USA, now require scientists to submit their structure data to the PDB. If the contents of the PDB are thought of as primary data, then there are hundreds of derived (i.e., secondary) databases that categorize the data differently. For example, both SCOP and CATH categorize structures according to type of structure and assumed evolutionary relations.
The polymerase chain reaction (PCR) is a biochemical technology in molecular biology to amplify a single or a few copies of a piece of DNA across several orders of magnitude, generating thousands to millions of copies of a particular DNA sequence.








TABLE OF MOLECULE BY RasMol.
PROTEIN TYPES
PICTURES
HtrA
Molecule: Protease Do-like 8, chloroplastic
Polymer: 1
Type: protein
Length: 368
Chains: A, B, C EC#: 3.4.21
Fragment: UNP residues 91-448
Mutation: S204A Organism Arabidopsis thaliana Gene Names DEGP8 At5g39830 K13H13.1 UniProtKB: Protein Feature View | Search PDB | Q9LU10

 


SUBTILISIN
Molecule: SUBTILISIN BPN'
Polymer: 1
Type: protein
Length: 263
Chains: A EC#: 3.4.21.62
Fragment: RESIDUES 111-181,191-382
Mutation: YES Organism Bacillus amyloliquefaciens Gene Name apr UniProtKB: Protein Feature View | Search PDB | P00782

 


COLLAGENASE
Molecule: COLLAGENASE
Polymer: 1
Type: protein
Length: 230
Chains: A, B EC#: 3.4.21.49 Organism Hypoderma lineatum UniProtKB: Protein Feature View | Search PDB | P08897



CARBOXYPEPTIDASE
Molecule: CARBOXYPEPTIDASE A
Polymer: 1
Type: protein
Length: 307
Chains: A EC#: 3.4.17.1 Organism Bos taurus Gene Names CPA1 CPA
UniProtKB: Protein Feature View | Search PDB | P00730




AMINOPEPTIDASE
Molecule: Aminopeptidase P; XAA-pro aminopeptidase
Polymer: 1
Type: protein
Length: 131 Chains: A, B Organism Streptococcus thermophilus LMG 18311 Gene Names pepP stu1742
UniProtKB: Protein Feature View | Search PDB | Q5M2R3