For every MySQL table, only the main fields are listed and explained Table INFOACC -------------- >Table where the information about the single protein is stored CADID PDB+chainID (e.g: 1tcoC) PDBID PDB ID (e.g: 1tco) UNIACC1 Uniprot primary accession number EC1 Enzyme code associated to PDB HEADER PDB header PDBTITLE molecule type UNITITLE1 Uniprot recommended name for primary accession MUTANTS GOIDS GO terms associated to the protein GOEVIDENCE source of the GO annotation Table CONSENSUS --------------- >Table where the information about sequence based clusters is stored CADID PDB+chainID (e.g: 1tcoC) CLUSTID Name of the cluster this chain belongs (it's the representative chain e.g: 3mdyD) PDBID PDB ID (e.g: 1tco) CONSEQ Consensus Master Sequence (generated with all the sequences that belong to the cluster) RELENT Relative entropy for all the amino acidic positions in the Consensus Master Sequence PDBSEQ protein sequence extracted from the PDB (aligned to the master sequence) CONNUM master sequence numbering PDBNUM PDB amino acidic numbering Table SITE35 ------------ >Table where the binding sites annotations are stored SITEID site accession ID PDBRES protein residues in contact with the ligand NUMPDBRES PDB binding residues numbering CONRES consensus master sequence' residues in contact with the ligand NUMCONRES consensus master sequence' binding residues numbering SITETYPE source of the information (CCT=crystal contacts or CSA=catalytic site atlas) CSANOTE PDB+chain code for the source of CSA annotation COMPID PDB code for the ligand GOMATCH GO terms associated to the protein that explicitly cite the ligand Table CSITE35 ------------- >Table where the collapsed binding site information is stored CSITEID collapsed site ID NUMCONRES consensus master sequence' binding residues numbering CONRES consensus master sequence' binding residues of the collapsed binding site OCCUPANCY collapsed binding residues occupancy CSITESUM number of sites contained in this collapsed site EVIDENCY for CSA collapsed binding sites(lit=if a manually annotated Catalytic sites is contained or PSI) COMPIDS list of all the compounds from the different sites SITEIDS list of the site LIGTYPE MET= for metal and NOM= for non metal binding sites Table CCTEVAL_35 ---------------- >Table where some score are calculated for the posterior biological evaluation of the collapsed site CSITEID it refers to collapsed site ID of CSITE35 OCCURRENCE number of chains in which the binding site is occupied NUMSEQS total number of chains in the cluster REL_CONS relative conservation of the collapsed site ABS_CONS absolute conservation of the collapsed site RESNUM number of residues for the collapsed site AVE_RES_NUM mean of the sizes of the different sites collapsed AVE_COMP_SIZE mean of the size (number of non-hydrogen atoms) of the different compounds inside this collapsed site SCORE reliability score (1=less reliable,3=more reliable) for the collapsed site base on the previous characteristics Table COMPARE35 --------------- >Table where the collapsed binding sites all-against-all comparison information is stored ID entry ID CLUSTID cluster of the collapsed site 1 TEMPID cluster of the collapsed site 2 CLUSTSITEID collapsed site ID 1 TEMPSITEID collapsed site ID 2 SIZE1 size of collapsed site 1 MOTIF1 binding residues for collapsed site 1 MOTIFNUMS1 consensus numbering of motif 1 SIZE2 size of collapsed site 2 MOTIF2 binding residues for collapsed site 2 MOTIFNUMS2 consensus numbering of motif 2 SQSCORES alignment SQUARE scores SQGLOBALMEAN mean of the SQUARE scores for the entire alignment extracted from PSI-BLAST OVERLAP number of the total residues collapsed site 1 that are aligned PCENTID percentage of identities in the alignment COMPIDS1 compound list for site 1 COMPIDS2 compound list for site 2 SITEIDS1 IDs of the sites contained in collapsed site 1 SITEIDS2 IDs of the sites contained in collapsed site 2 Table COMPOUND -------------- >Table where general information about ligands is stored ID_COMP entry ID COMPID PDB code for the ligand CHEMICS chemistry type CLASS mmCIF class ATOMSUM number of non-hydrogen atoms SYNONIM synonims stored in mmCIF file PARENT parent for modified amino acids FREQ_35 number of hits in the database SMILE SMILE code TAG biological tag: NON=for non cognate ligands, POSSIBLE=for ambiguous compounds and COGNATE. OBSO 1= compound is obsolete, 0=it is not. METAL_TAG MET= the compound is considered a metal, NOM=it is not Table DA_BA ----------- >Table where external sources' names are stored DB entry ID NAME name of the source Table MATCHING -------------- >Table where the matching with external databases are stored EXT_ID entry ID ID_COMP it refers to table COMPOUND CODE external database ID DB it refers to table DA_BA EXACT_MATCH 1=external hit is an exact stereochemical match, 0=it is not Table A2M --------- >Connection table between COMPOUND and MATCHING PH_ID refers to PHARMA_ANNO ID EXT_ID refers to MATCHING ID Table PHARMA_ANNO ----------------- >Table where biological activities extracted from DrugBank, PubChem or KEGG DRUG are stored PH_ID entry ID INFO biological activity Table MANUAL ------------ > Table where manual curated annotations are stored ID entry ID ID_COMP it refers to table COMPOUND ORGANISM protein target organism DESCRIPTION brief description of the biological activity Table M2R --------- >Connection table between MANUAL and REFER ID it refers to MANUAL REF_ID it refers to REFER Table REFER ----------- > Table where article citations for the MANUAL annotations are stored REF_ID entry ID INFO external link to the source Table OBSOLETE -------------- > Table where the substitutes for obsolete compounds are stored ID_COMP refers to COMPOUND SUBST PDB code of the substitute