scPDB - 4yxs entry

Protein Data Bank Entry:

PDB ID : 4yxs

Resolution :2.110 Å

Experimental Method : X-ray

Deposition Date : 2015-03-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

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
A	100 %

Ligand binding site composition:

B-Factor:	24.696
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.483	607.500

% Hydrophobic	% Polar
45.00	55.00
According to VolSite

Ligand :

HET Code:	EMU
Formula:	C12H11N5
Molecular weight:	225.249 g/mol
DrugBank ID:	-
Buried Surface Area:	76.97 %
Polar Surface area:	66.48 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
29.5449	-9.53824	3.532

Binding mode :

What is Poseview ?

2D View
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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

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C9	CB	LEU- 49	4.47	0	Hydrophobic	false
C15	CG2	VAL- 57	3.81	0	Hydrophobic	false
N9	O	GLU- 121	2.72	146.13	H-Bond (Ligand Donor)	false
N3	N	VAL- 123	2.98	167.19	H-Bond (Protein Donor)	false
C11	CG	GLU- 127	4.37	0	Hydrophobic	false
C9	CD2	LEU- 173	4.08	0	Hydrophobic	false
C11	CD2	LEU- 173	4.37	0	Hydrophobic	false
N7	OG1	THR- 183	2.9	157.51	H-Bond (Protein Donor)	false
C11	CG2	THR- 183	3.78	0	Hydrophobic	false
C9	CE1	PHE- 327	4.1	0	Hydrophobic	false