scPDB - 4fta entry

Protein Data Bank Entry:

PDB ID : 4fta

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-06-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.900	6.900	6.900	0.000	6.900	1

List of CHEMBLId :

CHEMBL560813

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:	35.381
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.986	415.125

% Hydrophobic	% Polar
54.47	45.53
According to VolSite

Ligand :

HET Code:	H5K
Formula:	C17H10N5O3
Molecular weight:	332.293 g/mol
DrugBank ID:	-
Buried Surface Area:	56.11 %
Polar Surface area:	130.82 Å2

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

Mass center Coordinates

X	Y	Z
17.9039	-4.13488	9.93644

Binding mode :

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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
C14	CB	LEU- 15	3.81	0	Hydrophobic	false
C5	CD2	LEU- 15	3.9	0	Hydrophobic	false
N5	NZ	LYS- 38	3.08	157.35	H-Bond (Protein Donor)	false
N2	O	GLU- 85	2.81	172.35	H-Bond (Ligand Donor)	false
O3	N	CYS- 87	2.75	166.92	H-Bond (Protein Donor)	false
C15	CG	GLU- 91	4.27	0	Hydrophobic	false
C14	CD2	LEU- 137	4.34	0	Hydrophobic	false