scPDB - 4eaj entry

Protein Data Bank Entry:

PDB ID : 4eaj

Resolution :2.610 Å

Experimental Method : X-ray

Deposition Date : 2012-03-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	5'-AMP-activated protein kinase subunit gamma-1
ID:	AAKG1_RAT
AC:	P80385
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
C	100 %

Ligand binding site composition:

B-Factor:	44.252
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	ATP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.713	880.875

% Hydrophobic	% Polar
48.66	51.34
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	66.02 %
Polar Surface area:	319.88 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-28.16	5.61871	-13.386

Binding mode :

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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
O2G	CZ	ARG- 69	4	0	Ionic (Protein Cationic)	false
O2B	CZ	ARG- 69	3.46	0	Ionic (Protein Cationic)	false
O2G	CZ	ARG- 151	3.98	0	Ionic (Protein Cationic)	false
O2G	NH2	ARG- 151	3	131.43	H-Bond (Protein Donor)	false
O3G	NZ	LYS- 169	3.25	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 169	2.88	132.2	H-Bond (Protein Donor)	false
O3A	NZ	LYS- 169	2.94	140.34	H-Bond (Protein Donor)	false
C2'	CG2	ILE- 239	4.47	0	Hydrophobic	false
O2A	OG	SER- 241	3.31	141.01	H-Bond (Protein Donor)	false
C2'	CB	SER- 241	3.93	0	Hydrophobic	false
C3'	CD2	PHE- 243	3.51	0	Hydrophobic	false
O3'	OD1	ASP- 244	2.88	143.85	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 244	2.91	165.33	H-Bond (Ligand Donor)	false
O2'	NH1	ARG- 268	2.68	133.09	H-Bond (Protein Donor)	false
N6	O	LEU- 276	3.17	165.61	H-Bond (Ligand Donor)	false
N1	N	LEU- 276	2.72	172.39	H-Bond (Protein Donor)	false
C1'	CG1	VAL- 296	4.28	0	Hydrophobic	false
O1A	N	HIS- 297	2.63	143.3	H-Bond (Protein Donor)	false
O1A	NH1	ARG- 298	3.25	127.85	H-Bond (Protein Donor)	false
N7	NH1	ARG- 298	2.94	141.13	H-Bond (Protein Donor)	false
N6	O	ARG- 298	2.72	135.28	H-Bond (Ligand Donor)	false