scPDB - 2wtj entry

Protein Data Bank Entry:

PDB ID : 2wtj

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2009-09-16

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:	45.902
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.593	489.375

% Hydrophobic	% Polar
49.66	50.34
According to VolSite

Ligand :

HET Code:	WTJ
Formula:	C16H21N4O3S
Molecular weight:	349.428 g/mol
DrugBank ID:	-
Buried Surface Area:	57.75 %
Polar Surface area:	119.15 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
8.87096	-49.091	8.65096

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
C11	CD1	LEU- 226	4.26	0	Hydrophobic	false
S13	CB	LEU- 226	4.04	0	Hydrophobic	false
C17	CD2	LEU- 226	4.04	0	Hydrophobic	false
C09	CG1	VAL- 234	4.05	0	Hydrophobic	false
N24	O	GLU- 302	2.99	169.16	H-Bond (Ligand Donor)	false
C18	CD1	LEU- 303	4.49	0	Hydrophobic	false
N22	N	MET- 304	2.85	172.41	H-Bond (Protein Donor)	false
S13	CG	GLU- 308	4.28	0	Hydrophobic	false
C09	CD1	LEU- 354	3.65	0	Hydrophobic	false
C10	CD2	LEU- 354	4.03	0	Hydrophobic	false
N02	OD1	ASP- 368	3.51	0	Ionic (Ligand Cationic)	false
N02	OD2	ASP- 368	2.54	0	Ionic (Ligand Cationic)	false
N02	OD2	ASP- 368	2.54	161.98	H-Bond (Ligand Donor)	false