scPDB - 4fto entry

Protein Data Bank Entry:

PDB ID : 4fto

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2012-06-27

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:	42.905
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.986	415.125

% Hydrophobic	% Polar
56.10	43.90
According to VolSite

Ligand :

HET Code:	3HK
Formula:	C25H27N4O3
Molecular weight:	431.507 g/mol
DrugBank ID:	-
Buried Surface Area:	48.79 %
Polar Surface area:	84.6 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
18.9904	-5.35572	10.2878

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
C22	CD1	LEU- 15	3.9	0	Hydrophobic	false
C10	CB	LEU- 15	3.72	0	Hydrophobic	false
C23	CD2	LEU- 15	3.78	0	Hydrophobic	false
C19	CG2	VAL- 23	4.03	0	Hydrophobic	false
C20	CG1	VAL- 23	3.76	0	Hydrophobic	false
C16	CB	ALA- 36	3.91	0	Hydrophobic	false
N4	NZ	LYS- 38	3.21	142.42	H-Bond (Protein Donor)	false
C17	CG1	VAL- 68	4.07	0	Hydrophobic	false
C16	CB	LEU- 84	4.22	0	Hydrophobic	false
C17	CD1	LEU- 84	3.81	0	Hydrophobic	false
N3	O	GLU- 85	3.01	165.81	H-Bond (Ligand Donor)	false
C25	CZ	TYR- 86	4.26	0	Hydrophobic	false
N2	N	CYS- 87	3.2	169.73	H-Bond (Protein Donor)	false
C9	CG	GLU- 91	4.28	0	Hydrophobic	false
N1	OD2	ASP- 94	3.4	168.05	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 94	3.4	0	Ionic (Ligand Cationic)	false
C11	CD2	LEU- 137	4.3	0	Hydrophobic	false
C15	CD1	LEU- 137	3.48	0	Hydrophobic	false
C17	CB	SER- 147	4.5	0	Hydrophobic	false
N4	O	HOH- 502	3.14	141.98	H-Bond (Protein Donor)	false