scPDB - 2e9n entry

Protein Data Bank Entry:

PDB ID : 2e9n

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2007-01-26

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 Chk1
ID:	CHK1_HUMAN
AC:	O14757
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:	42.743
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.948	567.000

% Hydrophobic	% Polar
48.21	51.79
According to VolSite

Ligand :

HET Code:	76A
Formula:	C29H27N3O3
Molecular weight:	465.543 g/mol
DrugBank ID:	-
Buried Surface Area:	50.51 %
Polar Surface area:	98.24 Å2

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

Mass center Coordinates

X	Y	Z
-2.39397	8.39394	-17.816

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
C9	CG1	VAL- 23	4.11	0	Hydrophobic	false
C13	CB	ALA- 36	4.4	0	Hydrophobic	false
C3	CD	LYS- 38	3.81	0	Hydrophobic	false
O1	OE1	GLU- 55	2.89	128.41	H-Bond (Ligand Donor)	false
C5	CG	GLU- 55	4.46	0	Hydrophobic	false
O1	ND2	ASN- 59	3.04	171.57	H-Bond (Protein Donor)	false
C7	CG1	VAL- 68	4.21	0	Hydrophobic	false
C12	CG1	VAL- 68	3.73	0	Hydrophobic	false
C12	CB	LEU- 84	4.15	0	Hydrophobic	false
C2	CD1	LEU- 84	3.63	0	Hydrophobic	false
C2	CD1	LEU- 84	3.63	0	Hydrophobic	false
C6	CD2	LEU- 84	3.72	0	Hydrophobic	false
C8	CD1	LEU- 137	3.49	0	Hydrophobic	false
C7	CB	SER- 147	4.02	0	Hydrophobic	false
C3	CB	ASP- 148	4.22	0	Hydrophobic	false
O1	N	PHE- 149	2.74	157.3	H-Bond (Protein Donor)	false
C5	CB	PHE- 149	4.44	0	Hydrophobic	false