PPIOme dataset of druggable cavities/ligands at and nearby PPIs of known 3D structures

File	Description	Format	Size
Cavities_IRA_RAW.csv	Interfacial (n=6,332), Rim (n=72,242) and Allosteric (n=41,978) Cavities	csv file	19.4 Mo
Cavities_O_RAW.csv	Orthosteric cavities (n=43,962)	csv file	7.7 Mo
Ligands_IRA_RAW.csv	Interfacial (n=428), Rim (n=1,875) and Allosteric (n=1,915) Ligands	csv file	8.5 Mo
Ligands_O_RAW.csv	Orthosteric Ligands (n=4,574)	csv file	6.2 Mo

File Anotations - Column headers

Cavities_IRA_RAW.csv

ppi_pdbid: PDB identifier
pic_cavid: cavity identifier
ppi_interfaceid: PPI identifier
pic_num: Interface number
pic_dist: Cavity-Interface distance in Å
pic_drog: Druggability value
pic_enf: Average buriedness (fraction of 120)
pic_size: Size of the cavity (number of voxels)
pic_volume: Volume of the cavity in ų
Hyd: Number of hydrophobic cavity voxels
Aro: Number of aromatic cavity voxels
HBA: Number of hydrogen-bond acceptor cavity voxels
HBAD: Number of hydrogen-bond acceptor and donor cavity voxels
Neg: Number of negative ionizable cavity voxels
HBD: Number of hydrogen-bond donor cavity voxels
Pos: Number of positive ionizable cavity voxels
Du: Number of propetyless cavity voxels
ppi_chain1: Identifier of the first PPI chain
ppi_chain2: Identifier of the second PPI chain
Nchains_PPI: Number of unique chains in the PDB entry
Uniprot_chain1: Uniprot accession number of the first chain
Uniprot_name1: Uniprot Name of the first chain
Uniprot_chain2: Uniprot accession number of the second chain
Uniprot_name2: Uniprot name of the first chain
Status: Oligomeric status
pic_status: Cavity type

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Cavities_O_RAW.csv

pdb_pdbid: PDB identifier (monomeric entry)
pic_cavid: cavity identifier
ppi_pdbid: PDB identifier of the PPI
ppi_interfaceid: PPI identifier
pic_chain: Chain identifier of the cavity
pic_num: Interface number
pic_dist: Cavity-Interface distance in Å
pic_drog: Druggability value
pic_enf: Average buriedness (fraction of 120)
pic_size: Size of the cavity (number of voxels)
pic_volume: Volume of the cavity in ų
Hyd: Number of hydrophobic cavity voxels
Aro: Number of aromatic cavity voxels
HBA: Number of hydrogen-bond acceptor cavity voxels
HBAD: Number of hydrogen-bond acceptor and donor cavity voxels
Neg: Number of negative ionizable cavity voxels
HBD: Number of hydrogen-bond donor cavity voxels
Pos: Number of positive ionizable cavity voxels
Du: Number of propetyless cavity voxels
ppi_chain1: Identifier of the first PPI chain
ppi_chain2: Identifier of the second PPI chain
Nchains_PPI: Number of unique chains in the PPI entry
Uniprot_chain1: Uniprot accession number of the first chain
Uniprot_name1: Uniprot Name of the first chain
Uniprot_chain2: Uniprot accession number of the second chain
Uniprot_name2: Uniprot name of the first chain
Nchains_PDB: Number of unique chains in the PDB entry
Status: Oligomeric status
pic_status: Cavity type

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Ligand_IRA_RAW.csv

ppi_pdbid: PDB identifier
pic_cavid: cavity identifier
ppi_interfaceid: PPI identifier
pic_num: Interface number
pic_dist: Cavity-Interface distance in Å
pic_drog: Druggability value
pic_enf: Average buriedness (fraction of 120)
pic_size: Size of the cavity (number of voxels)
pic_volume: Volume of the cavity in ų
Hyd: Number of hydrophobic cavity voxels
Aro: Number of aromatic cavity voxels
HBA: Number of hydrogen-bond acceptor cavity voxels
HBAD: Number of hydrogen-bond acceptor and donor cavity voxels
Neg: Number of negative ionizable cavity voxels
HBD: Number of hydrogen-bond donor cavity voxels
Pos: Number of positive ionizable cavity voxels
Du: Number of propetyless cavity voxels
ppi_chain1: Identifier of the first PPI chain
ppi_chain2: Identifier of the second PPI chain
Nchains_PPI: Number of unique chains in the PDB entry
Uniprot_chain1: Uniprot accession number of the first chain
Uniprot_name1: Uniprot Name of the first chain
Uniprot_chain2: Uniprot accession number of the second chain
Uniprot_name2: Uniprot name of the first chain
Status: Oligomeric status
pic_status: Cavity type
lig_het: HET code of the ligand
dist_lig_cav: smallest distance (n Å) between the ligand and the cavity
MW: Molecular weight of the ligand
Lig_Class: Ligand class

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Ligands_O_RAW.csv

pdb_pdbid: PDB identifier (monomeric chain)
pic_cavid: cavity identifier
ppi_pdbid: PDB identifier of the PPI
ppi_interfaceid: PPI identifier
pic chain: Chain identifier of the orthosteric cavity
pic_num: Interface number
pic_dist: Cavity-Interface distance in Å
pic_drog: Druggability value
pic_enf: Average buriedness (fraction of 120)
pic_size: Size of the cavity (number of voxels)
pic_volume: Volume of the cavity in ų
Hyd: Number of hydrophobic cavity voxels
Aro: Number of aromatic cavity voxels
HBA: Number of hydrogen-bond acceptor cavity voxels
HBAD: Number of hydrogen-bond acceptor and donor cavity voxels
Neg: Number of negative ionizable cavity voxels
HBD: Number of hydrogen-bond donor cavity voxels
Pos: Number of positive ionizable cavity voxels
Du: Number of propetyless cavity voxels
ppi_chain1: Identifier of the first PPI chain
ppi_chain2: Identifier of the second PPI chain
Nchains_PPI: Number of unique chains in the PPI entry
Uniprot_chain1: Uniprot accession number of the first chain
Uniprot_name1: Uniprot Name of the first chain
Uniprot_chain2: Uniprot accession number of the second chain
Uniprot_name2: Uniprot name of the first chain
Nchains_PDB: Number of unique chains in the PDB entry
Status: Oligomeric status
pic_status: Cavity type
lig_het: HET code of the ligand
dist_lig_cav: smallest distance (n Å) between the ligand and the cavity
MW: Molecular weight of the ligand
Lig_Class: Ligand class

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