scPDB - 3ag9 entry

Protein Data Bank Entry:

PDB ID : 3ag9

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2010-03-26

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
B	100 %

Ligand binding site composition:

B-Factor:	23.832
Number of residues:	45
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.005	438.750

% Hydrophobic	% Polar
48.46	51.54
According to VolSite

Ligand :

HET Code:	A02
Formula:	C40H73N18O9
Molecular weight:	950.123 g/mol
DrugBank ID:	-
Buried Surface Area:	39.62 %
Polar Surface area:	462.81 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	16
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	3
Rule of Five Violation:	3
Rotatable Bonds:	34

Mass center Coordinates

X	Y	Z
14.1767	8.74901	6.98061

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
NBQ	OG	SER- 53	3.12	120.29	H-Bond (Ligand Donor)	false
OAI	N	PHE- 54	2.95	175.2	H-Bond (Protein Donor)	false
CBG	CE2	PHE- 54	3.79	0	Hydrophobic	false
CBJ	CE1	PHE- 54	3.75	0	Hydrophobic	false
CAW	CG2	VAL- 57	4.1	0	Hydrophobic	false
CAX	CD	LYS- 72	4.32	0	Hydrophobic	false
CBG	CD2	LEU- 74	3.85	0	Hydrophobic	false
N6	O	GLU- 121	3.07	165.88	H-Bond (Ligand Donor)	false
N1	N	VAL- 123	2.92	169.23	H-Bond (Protein Donor)	false
CG	CE1	PHE- 129	4.45	0	Hydrophobic	false
NAC	OD2	ASP- 166	3.03	162.7	H-Bond (Ligand Donor)	false
NAC	OD2	ASP- 166	3.03	0	Ionic (Ligand Cationic)	false
NAC	OD1	ASP- 166	3.84	0	Ionic (Ligand Cationic)	false
CZ	OE1	GLU- 170	3.86	0	Ionic (Ligand Cationic)	false
NH1	OE2	GLU- 170	2.89	124.66	H-Bond (Ligand Donor)	false
NH1	OE1	GLU- 170	3.05	170.55	H-Bond (Ligand Donor)	false
CAS	CZ	PHE- 187	3.75	0	Hydrophobic	false
CD	CG2	THR- 201	3.7	0	Hydrophobic	false
CZ	OE2	GLU- 230	3.57	0	Ionic (Ligand Cationic)	false
CZ	OE1	GLU- 230	3.74	0	Ionic (Ligand Cationic)	false
NH2	OE2	GLU- 230	2.75	146.54	H-Bond (Ligand Donor)	false
NH2	OE1	GLU- 230	2.89	145	H-Bond (Ligand Donor)	false