scPDB - 3zo4 entry

Protein Data Bank Entry:

PDB ID : 3zo4

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2013-02-20

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	97 %
I	3 %

Ligand binding site composition:

B-Factor:	24.308
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.949	637.875

% Hydrophobic	% Polar
51.85	48.15
According to VolSite

Ligand :

HET Code:	QWI
Formula:	C20H25N6
Molecular weight:	349.453 g/mol
DrugBank ID:	-
Buried Surface Area:	71.09 %
Polar Surface area:	74.3 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
27.8062	-9.91173	2.83273

Binding mode :

What is Poseview ?

2D View
3D View

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
C6	CG2	VAL- 57	3.61	0	Hydrophobic	false
C15	CG2	VAL- 57	3.98	0	Hydrophobic	false
N27	O	GLU- 121	2.81	165.47	H-Bond (Ligand Donor)	false
N25	N	VAL- 123	3.04	169.02	H-Bond (Protein Donor)	false
N11	OE2	GLU- 127	2.84	145.13	H-Bond (Ligand Donor)	false
N11	OE2	GLU- 127	2.84	0	Ionic (Ligand Cationic)	false
C20	CG	GLU- 127	4.48	0	Hydrophobic	false
C20	CD2	LEU- 173	4.22	0	Hydrophobic	false
C17	CD2	LEU- 173	3.76	0	Hydrophobic	false
C17	CB	THR- 183	4.03	0	Hydrophobic	false
C20	CE2	PHE- 327	4.16	0	Hydrophobic	false