scPDB - 3bwj entry

Protein Data Bank Entry:

PDB ID : 3bwj

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2008-01-09

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:	18.113
Number of residues:	45
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.704	648.000

% Hydrophobic	% Polar
48.44	51.56
According to VolSite

Ligand :

HET Code:	ARX
Formula:	C28H49N15O7
Molecular weight:	707.785 g/mol
DrugBank ID:	-
Buried Surface Area:	60.18 %
Polar Surface area:	376.98 Å2

Number of
H-Bond Acceptors:	15
H-Bond Donors:	13
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	3
Rotatable Bonds:	22

Mass center Coordinates

X	Y	Z
32.9691	23.0184	9.91236

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
C1'	CB	LEU- 49	4.35	0	Hydrophobic	false
O35	N	SER- 53	3.28	145.43	H-Bond (Protein Donor)	false
O35	OG	SER- 53	3.34	158.39	H-Bond (Protein Donor)	false
O28	N	PHE- 54	3.01	163.8	H-Bond (Protein Donor)	false
C25	CE2	PHE- 54	4.09	0	Hydrophobic	false
C37	CE1	PHE- 54	3.78	0	Hydrophobic	false
C4'	CG2	VAL- 57	4.18	0	Hydrophobic	false
C1'	CG1	VAL- 57	4.12	0	Hydrophobic	false
C22	CG2	VAL- 57	4.17	0	Hydrophobic	false
C25	CD2	LEU- 74	3.76	0	Hydrophobic	false
N6	O	GLU- 121	2.97	159.65	H-Bond (Ligand Donor)	false
N1	N	VAL- 123	3.06	169.85	H-Bond (Protein Donor)	false
O2'	OE2	GLU- 127	2.78	157.49	H-Bond (Ligand Donor)	false
C2'	CG	GLU- 127	4.12	0	Hydrophobic	false
C41	OD2	ASP- 166	3.77	0	Ionic (Ligand Cationic)	false
C41	OD1	ASP- 166	3.82	0	Ionic (Ligand Cationic)	false
N43	OD1	ASP- 166	3.08	142.56	H-Bond (Ligand Donor)	false
N42	OD2	ASP- 166	3.01	168.61	H-Bond (Ligand Donor)	false
O77	NZ	LYS- 168	2.91	170.33	H-Bond (Protein Donor)	false
O3'	O	GLU- 170	2.76	160.41	H-Bond (Ligand Donor)	false
C2'	CD1	LEU- 173	3.71	0	Hydrophobic	false
N7	OG1	THR- 183	2.82	167.16	H-Bond (Protein Donor)	false
C3'	CG2	THR- 183	4.14	0	Hydrophobic	false
C2'	CE1	PHE- 327	4.18	0	Hydrophobic	false
O5'	O	HOH- 404	2.56	179.94	H-Bond (Protein Donor)	false