scPDB - 4fsu entry

Protein Data Bank Entry:

PDB ID : 4fsu

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:	42.391
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.056	813.375

% Hydrophobic	% Polar
48.13	51.87
According to VolSite

Ligand :

HET Code:	HK5
Formula:	C22H17N5O
Molecular weight:	367.403 g/mol
DrugBank ID:	-
Buried Surface Area:	58.24 %
Polar Surface area:	79.52 Å2

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

Mass center Coordinates

X	Y	Z
17.9084	-4.76143	9.60129

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
C4	CD1	LEU- 15	3.98	0	Hydrophobic	false
C5	CB	LEU- 15	3.92	0	Hydrophobic	false
C3	CD2	LEU- 15	4.04	0	Hydrophobic	false
C20	CG2	VAL- 23	4.01	0	Hydrophobic	false
C21	CG1	VAL- 23	3.8	0	Hydrophobic	false
C17	CB	ALA- 36	4.02	0	Hydrophobic	false
N5	NZ	LYS- 38	3.4	140.18	H-Bond (Protein Donor)	false
C18	CG1	VAL- 68	4.02	0	Hydrophobic	false
C17	CB	LEU- 84	4.17	0	Hydrophobic	false
C18	CD1	LEU- 84	3.78	0	Hydrophobic	false
N4	O	GLU- 85	2.92	164.53	H-Bond (Ligand Donor)	false
C1	CZ	TYR- 86	4.05	0	Hydrophobic	false
N3	N	CYS- 87	3.06	166.02	H-Bond (Protein Donor)	false
C6	CG	GLU- 91	4.36	0	Hydrophobic	false
C12	CD2	LEU- 137	4.32	0	Hydrophobic	false
C16	CD1	LEU- 137	3.49	0	Hydrophobic	false
C18	CB	SER- 147	4.48	0	Hydrophobic	false
N5	O	HOH- 531	3.2	139.69	H-Bond (Protein Donor)	false