scPDB - 2f7e entry

Protein Data Bank Entry:

PDB ID : 2f7e

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2005-11-30

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
E	89 %
I	11 %

Ligand binding site composition:

B-Factor:	19.319
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.240	870.750

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	2EA
Formula:	C25H23N4O
Molecular weight:	395.476 g/mol
DrugBank ID:	DB06959
Buried Surface Area:	64.4 %
Polar Surface area:	75.01 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
10.1473	10.1772	1.5205

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
C7	CD1	LEU- 49	3.94	0	Hydrophobic	false
C20	CG2	VAL- 57	4.04	0	Hydrophobic	false
C2	CG1	VAL- 57	3.95	0	Hydrophobic	false
C15	CG2	VAL- 57	3.51	0	Hydrophobic	false
C3	CB	ALA- 70	3.96	0	Hydrophobic	false
C4	CB	ALA- 70	3.54	0	Hydrophobic	false
C10	CG	LYS- 72	4.14	0	Hydrophobic	false
C5	CG2	VAL- 104	4.17	0	Hydrophobic	false
C5	CB	MET- 120	4.01	0	Hydrophobic	false
C6	CE	MET- 120	3.74	0	Hydrophobic	false
N1	N	VAL- 123	3.13	167.67	H-Bond (Protein Donor)	false
N4	OD1	ASN- 171	2.86	166.98	H-Bond (Ligand Donor)	false
C3	CD1	LEU- 173	3.81	0	Hydrophobic	false
C4	CD1	LEU- 173	3.63	0	Hydrophobic	false
C2	CG2	THR- 183	4.44	0	Hydrophobic	false
C6	CG2	THR- 183	3.51	0	Hydrophobic	false
C1	CB	THR- 183	3.8	0	Hydrophobic	false
N4	OD2	ASP- 184	2.94	139.45	H-Bond (Ligand Donor)	false
N4	OD2	ASP- 184	2.94	0	Ionic (Ligand Cationic)	false
C22	CB	ASP- 184	3.68	0	Hydrophobic	false