scPDB - 2cgu entry

Protein Data Bank Entry:

PDB ID : 2cgu

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2006-03-09

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:	48.371
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.882	735.750

% Hydrophobic	% Polar
47.25	52.75
According to VolSite

Ligand :

HET Code:	3A3
Formula:	C17H11NO7
Molecular weight:	341.272 g/mol
DrugBank ID:	DB07034
Buried Surface Area:	53.29 %
Polar Surface area:	131.31 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
2.99388	-4.15644	18.7334

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
C19	CD1	LEU- 15	4.1	0	Hydrophobic	false
C2	CD2	LEU- 15	4.48	0	Hydrophobic	false
C3	CD2	LEU- 15	3.75	0	Hydrophobic	false
C8	CG	LEU- 15	3.86	0	Hydrophobic	false
C4	CG	LEU- 15	3.79	0	Hydrophobic	false
C20	CG2	VAL- 23	3.62	0	Hydrophobic	false
C16	CG2	VAL- 23	3.78	0	Hydrophobic	false
C9	CG1	VAL- 23	3.81	0	Hydrophobic	false
O25	NZ	LYS- 38	3.09	166.53	H-Bond (Protein Donor)	false
O13	NZ	LYS- 38	2.92	128.98	H-Bond (Protein Donor)	false
O25	NZ	LYS- 38	3.09	0	Ionic (Protein Cationic)	false
O13	NZ	LYS- 38	2.92	0	Ionic (Protein Cationic)	false
O23	O	GLU- 85	2.7	160.97	H-Bond (Ligand Donor)	false
N6	N	CYS- 87	3.09	162.93	H-Bond (Protein Donor)	false
C16	CD1	LEU- 137	3.84	0	Hydrophobic	false
C2	CD1	LEU- 137	3.3	0	Hydrophobic	false
C20	CB	ASP- 148	4.37	0	Hydrophobic	false