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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:

4anw

2.310 Å

X-ray

2012-03-22

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
ID:PK3CG_HUMAN
AC:P48736
Organism:Homo sapiens
Reign:Eukaryota
TaxID:9606
EC Number:2.7.1.153


Chains:

Chain Name:Percentage of Residues
within binding site
A100 %


Ligand binding site composition:

B-Factor:59.831
Number of residues:33
Including
Standard Amino Acids: 32
Non Standard Amino Acids: 0
Water Molecules: 1
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.0541454.625

% Hydrophobic% Polar
45.9454.06
According to VolSite

Ligand :
4anw_1 Structure
HET Code: O92
Formula: C18H14ClF2N5O3S
Molecular weight: 453.850 g/mol
DrugBank ID: -
Buried Surface Area:68.09 %
Polar Surface area: 135.44 Å2
Number of
H-Bond Acceptors: 6
H-Bond Donors: 3
Rings: 3
Aromatic rings: 3
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 5

Mass center Coordinates

XYZ
44.692914.587232.2708


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
C17CBMET- 8043.590Hydrophobic
C18CEMET- 8043.350Hydrophobic
C18CBSER- 8063.550Hydrophobic
C17CGPRO- 8103.80Hydrophobic
C11CD1ILE- 8313.330Hydrophobic
CL1CD1ILE- 8793.920Hydrophobic
C10CD1ILE- 8794.470Hydrophobic
C8CG2ILE- 8793.660Hydrophobic
N4OVAL- 8822.86154.51H-Bond
(Ligand Donor)
N1NVAL- 8823.05134.83H-Bond
(Protein Donor)
C7CG2ILE- 9633.480Hydrophobic
C8CBILE- 9633.470Hydrophobic
F2CD1ILE- 9634.440Hydrophobic
C13CD1ILE- 9634.160Hydrophobic
F1CG1ILE- 9634.290Hydrophobic
C11CD1ILE- 9633.840Hydrophobic
C10CD1ILE- 9633.760Hydrophobic
CL1CBASP- 9643.580Hydrophobic