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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:

4anu

2.810 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:65.406
Number of residues:28
Including
Standard Amino Acids: 28
Non Standard Amino Acids: 0
Water Molecules: 0
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.075789.750

% Hydrophobic% Polar
50.8549.15
According to VolSite

Ligand :
4anu_1 Structure
HET Code: EM7
Formula: C13H11N8O
Molecular weight: 295.279 g/mol
DrugBank ID: -
Buried Surface Area:57.28 %
Polar Surface area: 133.67 Å2
Number of
H-Bond Acceptors: 8
H-Bond Donors: 2
Rings: 3
Aromatic rings: 3
Anionic atoms: 1
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 3

Mass center Coordinates

XYZ
44.982512.437831.501


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
C8CEMET- 8044.420Hydrophobic
C8CD1ILE- 8313.740Hydrophobic
C6CG2ILE- 8793.480Hydrophobic
N8OVAL- 8822.79144.95H-Bond
(Ligand Donor)
N5NVAL- 8822.97143.27H-Bond
(Protein Donor)
C8CD1ILE- 9633.680Hydrophobic
C11CBILE- 9633.670Hydrophobic
C9CD1ILE- 9633.770Hydrophobic
C10CBASP- 9643.890Hydrophobic