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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:

4c35

2.190 Å

X-ray

2013-08-21

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:cAMP-dependent protein kinase catalytic subunit alpha
ID:KAPCA_BOVIN
AC:P00517
Organism:Bos taurus
Reign:Eukaryota
TaxID:9913
EC Number:2.7.11.11


Chains:

Chain Name:Percentage of Residues
within binding site
A100 %


Ligand binding site composition:

B-Factor:34.439
Number of residues:26
Including
Standard Amino Acids: 25
Non Standard Amino Acids: 0
Water Molecules: 1
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
0.511459.000

% Hydrophobic% Polar
44.8555.15
According to VolSite

Ligand :
4c35_1 Structure
HET Code: NU3
Formula: C14H11N3O2
Molecular weight: 253.256 g/mol
DrugBank ID: -
Buried Surface Area:76.34 %
Polar Surface area: 92 Å2
Number of
H-Bond Acceptors: 3
H-Bond Donors: 3
Rings: 3
Aromatic rings: 3
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 2

Mass center Coordinates

XYZ
9.6438486.758985.0534


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
C2CD1LEU- 493.940Hydrophobic
C3CBLEU- 494.020Hydrophobic
C4CG1VAL- 573.740Hydrophobic
C1CBALA- 703.740Hydrophobic
C11CDLYS- 723.850Hydrophobic
O1OE2GLU- 912.57136.64H-Bond
(Ligand Donor)
C9CD2LEU- 953.690Hydrophobic
C9CG1VAL- 1043.810Hydrophobic
C10CEMET- 1184.180Hydrophobic
C9CD2LEU- 1203.740Hydrophobic
C8CD1LEU- 1203.70Hydrophobic
NOGLU- 1212.94156.05H-Bond
(Ligand Donor)
ONLEU- 1232.95162.12H-Bond
(Protein Donor)
C1SDMET- 1733.610Hydrophobic
C5SDMET- 1734.310Hydrophobic
C2CEMET- 1733.620Hydrophobic
C8CBTHR- 1833.780Hydrophobic
C11CBASP- 1844.180Hydrophobic
O1NPHE- 1853.1170.92H-Bond
(Protein Donor)