scPDB - 3eps entry

Protein Data Bank Entry:

PDB ID : 3eps

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2008-09-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Isocitrate dehydrogenase kinase/phosphatase
ID:	ACEK_ECO57
AC:	Q8X607
Organism:	Escherichia coli O157:H7
Reign:	Bacteria
TaxID:	83334
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	63.618
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.149	519.750

% Hydrophobic	% Polar
45.45	54.55
According to VolSite

Ligand :

HET Code:	ATP
Formula:	C10H12N5O13P3
Molecular weight:	503.149 g/mol
DrugBank ID:	DB00171
Buried Surface Area:	77.12 %
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
28.9772	13.9903	44.4607

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
C1'	CB	ALA- 315	4.19	0	Hydrophobic	false
O3'	O	ILE- 318	2.81	154.92	H-Bond (Ligand Donor)	false
C1'	CG1	VAL- 325	3.82	0	Hydrophobic	false
C4'	CG1	VAL- 325	3.9	0	Hydrophobic	false
O2A	NZ	LYS- 336	3.59	0	Ionic (Protein Cationic)	false
N7	NZ	LYS- 336	3.27	167.91	H-Bond (Protein Donor)	false
N6	OE1	GLU- 416	2.65	152.51	H-Bond (Ligand Donor)	false
N6	O	ARG- 417	2.79	127.85	H-Bond (Ligand Donor)	false
N1	N	MET- 419	2.73	167.74	H-Bond (Protein Donor)	false
C2'	CG	PRO- 421	3.64	0	Hydrophobic	false
C5'	CE2	TYR- 474	3.88	0	Hydrophobic	false
C2'	CZ	TYR- 474	4.09	0	Hydrophobic	false
O1G	N	ASP- 477	3.45	122.87	H-Bond (Protein Donor)	false
O2B	MG	MG- 1606	2.47	0	Metal Acceptor	false
O1A	MG	MG- 1606	2.49	0	Metal Acceptor	false