scPDB - 4fsm entry

Protein Data Bank Entry:

PDB ID : 4fsm

Resolution :2.300 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:	35.080
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.080	523.125

% Hydrophobic	% Polar
49.68	50.32
According to VolSite

Ligand :

HET Code:	HK1
Formula:	C18H16N2O3
Molecular weight:	308.331 g/mol
DrugBank ID:	-
Buried Surface Area:	59.87 %
Polar Surface area:	67.37 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
17.1237	-4.03339	10.0185

Binding mode :

What is Poseview ?

2D View
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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
C18	CD1	LEU- 15	3.91	0	Hydrophobic	false
C17	CD2	LEU- 15	3.84	0	Hydrophobic	false
C11	CB	LEU- 15	3.69	0	Hydrophobic	false
C6	CG2	VAL- 23	3.96	0	Hydrophobic	false
C5	CG1	VAL- 23	3.9	0	Hydrophobic	false
C3	CB	ALA- 36	4.1	0	Hydrophobic	false
C2	CG1	VAL- 68	3.73	0	Hydrophobic	false
C3	CB	LEU- 84	4.06	0	Hydrophobic	false
C2	CD1	LEU- 84	3.65	0	Hydrophobic	false
N1	O	GLU- 85	2.85	163.07	H-Bond (Ligand Donor)	false
C16	CE1	TYR- 86	4.16	0	Hydrophobic	false
N2	N	CYS- 87	2.97	171.15	H-Bond (Protein Donor)	false
C12	CG	GLU- 91	4.28	0	Hydrophobic	false
C14	CG	GLU- 91	4.47	0	Hydrophobic	false
C4	CD1	LEU- 137	3.51	0	Hydrophobic	false
C10	CD2	LEU- 137	4.15	0	Hydrophobic	false
C1	CB	SER- 147	4.26	0	Hydrophobic	false