scPDB - 3e8e entry

Protein Data Bank Entry:

PDB ID : 3e8e

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2008-08-19

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
I	91 %
J	9 %

Ligand binding site composition:

B-Factor:	34.519
Number of residues:	43
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.052	722.250

% Hydrophobic	% Polar
52.80	47.20
According to VolSite

Ligand :

HET Code:	G98
Formula:	C24H31N7O3
Molecular weight:	465.548 g/mol
DrugBank ID:	-
Buried Surface Area:	66.2 %
Polar Surface area:	148.73 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	5
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
23.7024	32.525	46.4455

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
C8	CB	LEU- 49	4.03	0	Hydrophobic	false
C8	CB	VAL- 57	3.89	0	Hydrophobic	false
C2	CG2	VAL- 57	3.71	0	Hydrophobic	false
C16	CG2	VAL- 57	3.84	0	Hydrophobic	false
N1	NZ	LYS- 72	3.31	159.86	H-Bond (Protein Donor)	false
C15	CD	LYS- 72	4.08	0	Hydrophobic	false
C12	CD	LYS- 72	4.12	0	Hydrophobic	false
C15	CG	GLU- 91	4.5	0	Hydrophobic	false
O2	OE2	GLU- 91	2.58	153.75	H-Bond (Ligand Donor)	false
C15	CD1	LEU- 95	3.46	0	Hydrophobic	false
C14	CG2	VAL- 104	3.37	0	Hydrophobic	false
C15	CE	MET- 118	4.07	0	Hydrophobic	false
C12	SD	MET- 120	3.56	0	Hydrophobic	false
N6	O	GLU- 121	2.95	154.95	H-Bond (Ligand Donor)	false
N5	N	VAL- 123	3.13	154.78	H-Bond (Protein Donor)	false
N3	OG1	THR- 183	2.93	140.95	H-Bond (Protein Donor)	false
C6	CG2	THR- 183	4.29	0	Hydrophobic	false
C11	CB	THR- 183	4.46	0	Hydrophobic	false
C11	CB	ASP- 184	4.28	0	Hydrophobic	false
N7	OD2	ASP- 184	2.97	0	Ionic (Ligand Cationic)	false
O2	N	PHE- 185	2.87	162.91	H-Bond (Protein Donor)	false
C7	CE1	PHE- 327	4.23	0	Hydrophobic	false