scPDB - 2xm9 entry

Protein Data Bank Entry:

PDB ID : 2xm9

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2010-07-26

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:	51.635
Number of residues:	29
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.077	691.875

% Hydrophobic	% Polar
53.66	46.34
According to VolSite

Ligand :

HET Code:	LWH
Formula:	C21H21N6O
Molecular weight:	373.431 g/mol
DrugBank ID:	-
Buried Surface Area:	72.18 %
Polar Surface area:	103.33 Å2

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

Mass center Coordinates

X	Y	Z
46.967	-15.2215	-9.27171

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	3.86	0	Hydrophobic	false
C17	CG1	VAL- 234	4.24	0	Hydrophobic	false
C22	CG2	VAL- 234	4.3	0	Hydrophobic	false
C18	CB	ALA- 247	3.88	0	Hydrophobic	false
N27	NZ	LYS- 249	2.76	159.47	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 249	3.86	106.73	Pi/Cation	false
C19	CD1	ILE- 286	3.82	0	Hydrophobic	false
C20	CG1	ILE- 286	3.55	0	Hydrophobic	false
C19	CB	LEU- 301	3.86	0	Hydrophobic	false
C20	CG	LEU- 301	3.5	0	Hydrophobic	false
O28	N	MET- 304	3.14	146.36	H-Bond (Protein Donor)	false
C18	CG	MET- 304	4.21	0	Hydrophobic	false
C11	CG	GLU- 308	4.48	0	Hydrophobic	false
C01	CG	GLU- 308	3.77	0	Hydrophobic	false
N15	OE2	GLU- 308	2.77	121.66	H-Bond (Ligand Donor)	false
N16	O	GLU- 351	2.73	156.74	H-Bond (Ligand Donor)	false
C22	CD1	LEU- 354	3.39	0	Hydrophobic	false
C21	CG2	THR- 367	3.79	0	Hydrophobic	false
N16	OD1	ASP- 368	3.98	0	Ionic (Ligand Cationic)	false
N16	OD2	ASP- 368	2.86	0	Ionic (Ligand Cationic)	false
N16	OD2	ASP- 368	2.86	151.9	H-Bond (Ligand Donor)	false
N27	N	ASP- 368	3.2	143.12	H-Bond (Protein Donor)	false