university lille north of france LigASite database of binding sites
holo-structureHelp

PDB ID and HEADER, TITLE and COMPND records of the PDB file.

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2rcu
TRANSFERASE HEADER
CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN COMPLEX WITH R-3-(HEXADECANOYLAMINO)-4- (TRIMETHYLAZANIUMYL)BUTANOATE TITLE
CARNITINE O-PALMITOYLTRANSFERASE 2 COMPND
Illustration of Binding SiteHelp

Figure showing the binding site residues. Ligands are displayed as CPK. Figures were drawn with Molscript (7) and rendered with Raster3D (8). PISA coordinates (3) are used when available (all entries except NMR). Ligands do not appear on the picture when PISA fails to apply symmetry operations to ligand coordinates.

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HETgroup - Residue ContactsHelp

List of binding site residues detected in this holo-structure.

Column 1 gives the position, coloured on a yellow-to-red scale depending on the number of holo-structures where the residue is in contact with a ligand.
Column 2 gives the identifier of the chain to which the residue belongs.
Column 3 gives the 3-letter amino acid code, coloured according to physico-chemical type.

The binding residues in this holo structure are listed for each ligand independently, following the ligand's unique ID.

Note that since PISA files are used whenever available, chain identifiers may differ from those in original PDB files.

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BUJ B 0
116B TRP
120B TYR
130B ASN
131B PHE
133B PRO
134B PHE
135B MET
335B LEU
370B PHE
372B HIS
376B ASP
377B GLY
445B SER
446B ILE
447B GLN
486B TYR
488B SER
499B THR
588B SER
589B THR
590B SER
592B LEU
597B VAL
598B SER
599B LEU
600B GLY
601B GLY
602B PHE
605B VAL
613B ALA
614B TYR
615B ALA
617B HIS
620B TRP
622B GLY
623B CYS
624B ASN
BUJ A 0
116A TRP
120A TYR
130A ASN
131A PHE
133A PRO
134A PHE
135A MET
335A LEU
370A PHE
372A HIS
376A ASP
377A GLY
445A SER
447A GLN
486A TYR
488A SER
499A THR
588A SER
589A THR
590A SER
592A LEU
597A VAL
598A SER
599A LEU
600A GLY
601A GLY
602A PHE
605A VAL
613A ALA
614A TYR
615A ALA
617A HIS
620A TRP
622A GLY
623A CYS
624A ASN
External LinksHelp

PDB The Protein Data Bank
CSA Catalytic Site Atlas
PDBSum Overview of the macromolecular structure
CATH Protein Structure Classification
Scop Structural Classification of Proteins
Pfam Protein Families and Domains
UniProt Universal Protein Resource

LIGPLOT (only on holo-pages) is hosted at the EBI.

The LigPlot Jmol links point directly to the Jmol visualisation interface provided on the PDBSum page.

Note that due to different software used, the atomic contacts of LigPlot and LigASite do not necessarily correspond.

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Links to external databases:

LigPlot (hosted at the EBI):

Download FilesHelp

Several files are provided for download:

• The XML file defining the residue-ligand contacts; this file contains data on the apo and all holo-structures.
• The XML Schema file defining the semantics of the XML file
• 3D coordinates of the structure used in constructing LigASite (PISA structure file whenever available, PDB file otherwise.
• 3D coordinates of the combined binding residues in the apo structure
• 3D coordinates of the binding residues of the holo structure (only on the holo page)

Coordinate files are in PDB format.

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Hide table of related structures
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List of related structure, containing both the apo-structure and other holo-structures.

Column 1 gives the PDB ID and column 2 the unique ID of the ligands (holo-structures only).

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apo-structure
pdb ID
2fyo Details
other holo-structures
pdb ID Ligand Unique ID
2fw3 BUIA_900 Details
2deb PLMB1600 Details
PLMA2351
Ligand ListHelp

Ligands present in this holo structure.

Column 1 shows the ligand HET code
Column 2 shows the name, chemical formula and (non-stereo) SMILES string.

Data in column 2 appears as 'not_found' when it is not present in the file 'pdb2smiles.xml' from www.rcsb.org.

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BUJ NAME: not_found
FORMULA: not_found
SMILES: not_found
v9.7
April 2012
Interdisciplinary Research Institute, Computational Biology, Villeneuve d'Ascq, France
University College London, Biomolecular Structure and Modelling Unit, London, UK
Hospital for Sick Children and University of Toronto, Structural Biology and Biochemistry Program, Toronto, Canada
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