scPDB - 2xk9 entry

Protein Data Bank Entry:

PDB ID : 2xk9

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2010-07-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Serine/threonine-protein kinase Chk2
ID:	CHK2_HUMAN
AC:	O96017
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:	50.187
Number of residues:	36
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.114	722.250

% Hydrophobic	% Polar
57.94	42.06
According to VolSite

Ligand :

HET Code:	XK9
Formula:	C18H18N7O4
Molecular weight:	396.380 g/mol
DrugBank ID:	-
Buried Surface Area:	57.05 %
Polar Surface area:	172.94 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	6
Rings:	3
Aromatic rings:	3
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-47.286	14.8477	-10.0458

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
C4	CB	LEU- 226	4.39	0	Hydrophobic	false
C2	CB	LEU- 226	3.82	0	Hydrophobic	false
C4	CG1	VAL- 234	4.45	0	Hydrophobic	false
C15	CG2	VAL- 234	4.46	0	Hydrophobic	false
C11	CB	LYS- 249	4.3	0	Hydrophobic	false
C14	CD	LYS- 249	3.93	0	Hydrophobic	false
C13	CG	LYS- 249	3.87	0	Hydrophobic	false
N4	OE1	GLU- 273	2.78	150.18	H-Bond (Ligand Donor)	false
N6	OE2	GLU- 273	2.69	176.96	H-Bond (Ligand Donor)	false
N6	OE1	GLU- 273	3.39	125.6	H-Bond (Ligand Donor)	false
C17	CD1	ILE- 299	4.3	0	Hydrophobic	false
C12	CD2	LEU- 301	4.11	0	Hydrophobic	false
C11	CD1	LEU- 301	3.81	0	Hydrophobic	false
O3	N	MET- 304	2.95	150.38	H-Bond (Protein Donor)	false
C6	CG	GLU- 308	4.4	0	Hydrophobic	false
C15	CG2	THR- 367	4.04	0	Hydrophobic	false
C12	CB	THR- 367	4.38	0	Hydrophobic	false
C14	CB	ASP- 368	4.22	0	Hydrophobic	false