scPDB - 2xbj entry

Protein Data Bank Entry:

PDB ID : 2xbj

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2010-04-12

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:	54.624
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.655	546.750

% Hydrophobic	% Polar
48.77	51.23
According to VolSite

Ligand :

HET Code:	XBJ
Formula:	C23H28FN4O4
Molecular weight:	443.491 g/mol
DrugBank ID:	-
Buried Surface Area:	57.45 %
Polar Surface area:	113.34 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-8.34837	48.6891	6.94775

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
C04	CB	LEU- 226	3.98	0	Hydrophobic	false
C10	CB	LEU- 226	4.48	0	Hydrophobic	false
C03	CB	LEU- 226	4.06	0	Hydrophobic	false
C12	CG2	VAL- 234	4.47	0	Hydrophobic	false
C19	CG2	VAL- 234	4.21	0	Hydrophobic	false
C21	CG1	VAL- 234	4.08	0	Hydrophobic	false
C26	CG2	VAL- 234	4.27	0	Hydrophobic	false
C22	CB	ALA- 247	3.76	0	Hydrophobic	false
C23	CD1	ILE- 286	3.59	0	Hydrophobic	false
C24	CG1	ILE- 286	3.36	0	Hydrophobic	false
C23	CB	LEU- 301	4.35	0	Hydrophobic	false
F27	CD1	LEU- 301	3.56	0	Hydrophobic	false
C22	CB	MET- 304	3.92	0	Hydrophobic	false
C23	CG	MET- 304	3.84	0	Hydrophobic	false
O28	N	MET- 304	2.79	153.37	H-Bond (Protein Donor)	false
C01	CG	GLU- 308	3.97	0	Hydrophobic	false
N15	O	GLU- 351	2.95	126.47	H-Bond (Ligand Donor)	false
N15	OD1	ASN- 352	3.26	138.86	H-Bond (Ligand Donor)	false
C26	CD1	LEU- 354	3.36	0	Hydrophobic	false
F27	CG2	THR- 367	3.88	0	Hydrophobic	false
O31	O	HOH- 2034	3.06	124.88	H-Bond (Protein Donor)	false