scPDB - 2x8i entry

Protein Data Bank Entry:

PDB ID : 2x8i

Resolution :1.920 Å

Experimental Method : X-ray

Deposition Date : 2010-03-09

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:	19.959
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.894	587.250

% Hydrophobic	% Polar
45.40	54.60
According to VolSite

Ligand :

HET Code:	X8I
Formula:	C17H13N3O2
Molecular weight:	291.304 g/mol
DrugBank ID:	-
Buried Surface Area:	61.29 %
Polar Surface area:	64.93 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
3.95645	-3.65755	40.292

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
C1	CB	LEU- 15	4.1	0	Hydrophobic	false
C11	CB	LEU- 15	3.9	0	Hydrophobic	false
C10	CG1	VAL- 23	4.28	0	Hydrophobic	false
C14	CG2	VAL- 23	3.96	0	Hydrophobic	false
N6	O	GLU- 85	2.7	159.65	H-Bond (Ligand Donor)	false
N5	N	CYS- 87	3.01	172.48	H-Bond (Protein Donor)	false
C12	CG	GLU- 91	4.5	0	Hydrophobic	false
C21	CG	GLU- 91	4.29	0	Hydrophobic	false
C1	CG	GLU- 91	4.11	0	Hydrophobic	false
O22	OE1	GLU- 91	3.24	127.06	H-Bond (Ligand Donor)	false
O22	OE2	GLU- 91	2.93	171.18	H-Bond (Ligand Donor)	false
C20	CB	GLU- 134	4.12	0	Hydrophobic	false
C12	CD2	LEU- 137	4.17	0	Hydrophobic	false
C10	CD1	LEU- 137	3.45	0	Hydrophobic	false