scPDB - 2gni entry

Protein Data Bank Entry:

PDB ID : 2gni

Resolution :2.270 Å

Experimental Method : X-ray

Deposition Date : 2006-04-10

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	96 %
I	4 %

Ligand binding site composition:

B-Factor:	27.606
Number of residues:	31
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.879	266.625

% Hydrophobic	% Polar
63.29	36.71
According to VolSite

Ligand :

HET Code:	M77
Formula:	C14H18N3O2S
Molecular weight:	292.377 g/mol
DrugBank ID:	DB08162
Buried Surface Area:	74.77 %
Polar Surface area:	75.25 Å2

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

Mass center Coordinates

X	Y	Z
7.4057	9.31455	3.83935

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
C11	CD1	ILE- 49	3.65	0	Hydrophobic	false
C6	CG2	VAL- 57	3.99	0	Hydrophobic	false
C5	CG1	VAL- 57	3.92	0	Hydrophobic	false
C9	CB	ALA- 70	3.58	0	Hydrophobic	false
C8	CG2	VAL- 104	4.37	0	Hydrophobic	false
C7	CE	MET- 120	3.58	0	Hydrophobic	false
N13	N	MET- 123	2.95	173.95	H-Bond (Protein Donor)	false
C20	CB	ASP- 127	4.49	0	Hydrophobic	false
N17	O	GLU- 170	2.71	163.94	H-Bond (Ligand Donor)	false
C22	CD2	LEU- 173	3.91	0	Hydrophobic	false
C15	CD2	LEU- 173	4.38	0	Hydrophobic	false
C11	CD2	LEU- 173	3.59	0	Hydrophobic	false
C9	CD1	LEU- 173	3.24	0	Hydrophobic	false
C22	CB	ALA- 183	4.06	0	Hydrophobic	false
C7	CB	ALA- 183	3.87	0	Hydrophobic	false
C15	CE1	PHE- 327	4.17	0	Hydrophobic	false