scPDB - 1zys entry

Protein Data Bank Entry:

PDB ID : 1zys

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2005-06-10

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:	13.053
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.148	421.875

% Hydrophobic	% Polar
60.80	39.20
According to VolSite

Ligand :

HET Code:	199
Formula:	C24H25N6O
Molecular weight:	413.495 g/mol
DrugBank ID:	DB06876
Buried Surface Area:	51.01 %
Polar Surface area:	78.34 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
2.67361	7.04568	18.2085

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
C01	CB	LEU- 15	4.27	0	Hydrophobic	false
C02	CD1	LEU- 15	3.91	0	Hydrophobic	false
C14	CD2	LEU- 15	4.02	0	Hydrophobic	false
C15	CB	LEU- 15	3.96	0	Hydrophobic	false
C19	CZ	TYR- 20	3.44	0	Hydrophobic	false
C09	CG1	VAL- 23	4.33	0	Hydrophobic	false
C24	CG2	VAL- 23	3.69	0	Hydrophobic	false
C09	CB	ALA- 36	4.35	0	Hydrophobic	false
N21	NZ	LYS- 38	3.08	167.4	H-Bond (Protein Donor)	false
N06	O	GLU- 85	2.72	168.89	H-Bond (Ligand Donor)	false
N04	N	CYS- 87	2.95	170.03	H-Bond (Protein Donor)	false
C11	CG	GLU- 91	4.11	0	Hydrophobic	false
C09	CD1	LEU- 137	3.32	0	Hydrophobic	false
C19	CB	ASP- 148	4.42	0	Hydrophobic	false
C23	CB	ASP- 148	4.41	0	Hydrophobic	false