scPDB - 4axa entry

Protein Data Bank Entry:

PDB ID : 4axa

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-06-12

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:	28.742
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.915	651.375

% Hydrophobic	% Polar
45.60	54.40
According to VolSite

Ligand :

HET Code:	RKD
Formula:	C17H17ClN3O
Molecular weight:	314.789 g/mol
DrugBank ID:	-
Buried Surface Area:	76.12 %
Polar Surface area:	76.55 Å2

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

Mass center Coordinates

X	Y	Z
8.87518	10.2623	2.61318

Binding mode :

What is Poseview ?

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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
C15	CB	LEU- 49	4.1	0	Hydrophobic	false
C16	CB	VAL- 57	4.04	0	Hydrophobic	false
C11	CG2	VAL- 57	3.77	0	Hydrophobic	false
C12	CG2	VAL- 57	3.9	0	Hydrophobic	false
C15	CG1	VAL- 57	3.73	0	Hydrophobic	false
C5	CG2	VAL- 57	3.48	0	Hydrophobic	false
C9	CD	LYS- 72	3.83	0	Hydrophobic	false
CL8	CD2	LEU- 74	3.92	0	Hydrophobic	false
N20	O	GLU- 121	2.75	163.5	H-Bond (Ligand Donor)	false
N19	N	ALA- 123	2.92	165.07	H-Bond (Protein Donor)	false
N1	OE2	GLU- 127	2.9	129.28	H-Bond (Ligand Donor)	false
N1	OE2	GLU- 127	2.9	0	Ionic (Ligand Cationic)	false
N1	O	GLU- 170	2.61	149.82	H-Bond (Ligand Donor)	false
C12	SD	MET- 173	4.47	0	Hydrophobic	false
C13	CG	MET- 173	4.22	0	Hydrophobic	false
C15	CE	MET- 173	3.66	0	Hydrophobic	false
C13	CB	THR- 183	3.97	0	Hydrophobic	false
N1	O	HOH- 2178	2.93	140.79	H-Bond (Ligand Donor)	false