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sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

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Protein Data Bank Entry:

2j0j

2.800 Å

X-ray

2006-08-03

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Focal adhesion kinase 1
ID:FAK1_CHICK
AC:Q00944
Organism:Gallus gallus
Reign:Eukaryota
TaxID:9031
EC Number:2.7.10.2


Chains:

Chain Name:Percentage of Residues
within binding site
A100 %


Ligand binding site composition:

B-Factor:70.861
Number of residues:31
Including
Standard Amino Acids: 31
Non Standard Amino Acids: 0
Water Molecules: 0
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.215469.125

% Hydrophobic% Polar
56.8343.17
According to VolSite

Ligand :
2j0j_1 Structure
HET Code: 4ST
Formula: C28H31N4O3
Molecular weight: 471.571 g/mol
DrugBank ID: -
Buried Surface Area:58.59 %
Polar Surface area: 74.03 Å2
Number of
H-Bond Acceptors: 3
H-Bond Donors: 2
Rings: 8
Aromatic rings: 4
Anionic atoms: 0
Cationic atoms: 1
Rule of Five Violation: 0
Rotatable Bonds: 2

Mass center Coordinates

XYZ
-21.8915-41.86138.8096


Binding mode :
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Binding mode
BioSolveIT Image generated by PoseView
Protein
Binding Site
Ligand
Interaction pattern
hydrophobic (CA)
aromatic (CZ)
hydrogen bond acceptor (O)
hydrogen bond acceptor/donor (OG)
hydrogen bond donor (N)
positively ionized (NZ)
negatively ionized (OD1)
metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT
BioSolveIT


LigandProteinInteraction
AtomAtomResidueDistance
(Å)
Angle (°)Type
CBBCG1ILE- 4284.50Hydrophobic
CALCG1ILE- 4284.160Hydrophobic
CAJCBILE- 4284.130Hydrophobic
CAKCD1ILE- 4283.720Hydrophobic
CAZCD1ILE- 4283.990Hydrophobic
CACCG2VAL- 4363.830Hydrophobic
CAYCG2VAL- 4363.740Hydrophobic
CBCCG1VAL- 4363.970Hydrophobic
CAWCBALA- 4524.210Hydrophobic
CAECDLYS- 4543.830Hydrophobic
CAGSDMET- 4993.950Hydrophobic
NAPOGLU- 5003155.95H-Bond
(Ligand Donor)
CAKCD1LEU- 5014.010Hydrophobic
OADNCYS- 5022.96156.01H-Bond
(Protein Donor)
NAOOE1GLU- 5063.32156.49H-Bond
(Ligand Donor)
NAOOE1GLU- 5063.320Ionic
(Ligand Cationic)
NAOOARG- 5503.02132.07H-Bond
(Ligand Donor)
CABCD2LEU- 5533.70Hydrophobic
CAZCD2LEU- 5533.720Hydrophobic
CAWCD1LEU- 5533.450Hydrophobic
CAFCBASP- 5644.190Hydrophobic