scPDB - 3te5 entry

Protein Data Bank Entry:

PDB ID : 3te5

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2011-08-12

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
ID:	AAKG_YEAST
AC:	P12904
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	39.671
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.797	1731.375

% Hydrophobic	% Polar
31.38	68.62
According to VolSite

Ligand :

HET Code:	NAI
Formula:	C21H27N7O14P2
Molecular weight:	663.425 g/mol
DrugBank ID:	DB00157
Buried Surface Area:	54.51 %
Polar Surface area:	342.9 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	5
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-29.432	66.078	-2.37436

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
C1D	CB	ARG- 144	4.47	0	Hydrophobic	false
O2N	NE2	GLN- 168	2.88	156.94	H-Bond (Protein Donor)	false
C2B	CG2	THR- 196	3.81	0	Hydrophobic	false
N6A	O	LYS- 201	3.12	158.74	H-Bond (Ligand Donor)	false
N1A	N	LYS- 201	2.88	153.82	H-Bond (Protein Donor)	false
O2D	O	ARG- 220	2.87	158.7	H-Bond (Ligand Donor)	false
O7N	NE	ARG- 220	3.11	152.06	H-Bond (Protein Donor)	false
C5B	CG1	VAL- 221	3.57	0	Hydrophobic	false
O1A	N	SER- 222	3.01	134.34	H-Bond (Protein Donor)	false
O1N	OG	SER- 222	2.76	167.37	H-Bond (Protein Donor)	false
N6A	O	SER- 223	3.05	138.8	H-Bond (Ligand Donor)	false
C1B	CG1	VAL- 308	4.06	0	Hydrophobic	false
C2B	CG2	THR- 310	3.53	0	Hydrophobic	false
O2N	N	SER- 312	3.27	144.24	H-Bond (Protein Donor)	false
C5D	CB	SER- 312	3.81	0	Hydrophobic	false
C3D	CB	SER- 312	4.48	0	Hydrophobic	false
O3B	OD1	ASP- 313	2.85	159.64	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 313	2.51	151.88	H-Bond (Ligand Donor)	false
O7N	O	HOH- 376	3.04	160.9	H-Bond (Protein Donor)	false