scPDB - 4g34 entry

Protein Data Bank Entry:

PDB ID : 4g34

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2012-07-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Eukaryotic translation initiation factor 2-alpha kinase 3
ID:	E2AK3_HUMAN
AC:	Q9NZJ5
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	59.277
Number of residues:	37
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.160	853.875

% Hydrophobic	% Polar
54.15	45.85
According to VolSite

Ligand :

HET Code:	924
Formula:	C23H19N3OS
Molecular weight:	385.481 g/mol
DrugBank ID:	-
Buried Surface Area:	68.76 %
Polar Surface area:	87.46 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
47.8742	-11.701	3.88629

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
S7	CB	LEU- 598	4.35	0	Hydrophobic	false
C5	CD1	LEU- 598	3.8	0	Hydrophobic	false
S7	CG1	VAL- 606	4.09	0	Hydrophobic	false
C18	CG2	VAL- 606	4.48	0	Hydrophobic	false
C28	CB	ALA- 619	3.92	0	Hydrophobic	false
C22	CD1	LEU- 642	4.21	0	Hydrophobic	false
C24	CB	LEU- 642	3.67	0	Hydrophobic	false
C26	CG2	ILE- 650	4.2	0	Hydrophobic	false
C12	CG2	VAL- 651	3.92	0	Hydrophobic	false
C25	CB	TYR- 653	3.61	0	Hydrophobic	false
C23	CG2	ILE- 885	4.32	0	Hydrophobic	false
C24	SD	MET- 887	3.79	0	Hydrophobic	false
C17	CG	MET- 887	3.79	0	Hydrophobic	false
C27	CE	MET- 887	3.57	0	Hydrophobic	false
N1	O	GLN- 888	2.94	144.25	H-Bond (Ligand Donor)	false
N3	N	CYS- 890	2.8	163.3	H-Bond (Protein Donor)	false
S7	CZ	PHE- 943	3.74	0	Hydrophobic	false
C13	CB	ASP- 954	4.1	0	Hydrophobic	false
C21	CE1	PHE- 955	3.92	0	Hydrophobic	false
O20	O	HOH- 1201	2.76	157.31	H-Bond (Protein Donor)	false