scPDB - 4ih8 entry

Protein Data Bank Entry:

PDB ID : 4ih8

Resolution :2.880 Å

Experimental Method : X-ray

Deposition Date : 2012-12-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Calmodulin-domain protein kinase 1
ID:	Q9BJF5_TOXGO
AC:	Q9BJF5
Organism:	Toxoplasma gondii
Reign:	Eukaryota
TaxID:	5811
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	99.999
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.311	951.750

% Hydrophobic	% Polar
55.32	44.68
According to VolSite

Ligand :

HET Code:	B43
Formula:	C23H22N4O
Molecular weight:	370.447 g/mol
DrugBank ID:	-
Buried Surface Area:	64.77 %
Polar Surface area:	65.96 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:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-11.8243	-7.97286	95.4401

Binding mode :

What is Poseview ?

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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
C2	CG1	VAL- 65	4.09	0	Hydrophobic	false
C21	CG2	VAL- 65	3.85	0	Hydrophobic	false
C15	CG2	VAL- 65	3.65	0	Hydrophobic	false
C2	CB	ALA- 78	3.88	0	Hydrophobic	false
C15	CB	LYS- 80	3.82	0	Hydrophobic	false
C14	CD	LYS- 80	3.3	0	Hydrophobic	false
C7	CB	LYS- 80	3.68	0	Hydrophobic	false
C10	CD1	LEU- 103	4.38	0	Hydrophobic	false
C4	SD	MET- 112	3.92	0	Hydrophobic	false
C7	SD	MET- 112	4.19	0	Hydrophobic	false
C13	SD	MET- 112	4.11	0	Hydrophobic	false
C9	CD1	LEU- 114	4.19	0	Hydrophobic	false
C8	CB	LEU- 126	4.15	0	Hydrophobic	false
C10	CD2	LEU- 126	4.43	0	Hydrophobic	false
C9	CD1	LEU- 126	3.79	0	Hydrophobic	false
N1	O	GLU- 129	2.74	158.29	H-Bond (Ligand Donor)	false
N4	N	TYR- 131	3.27	165.38	H-Bond (Protein Donor)	false
C2	CD1	LEU- 181	3.82	0	Hydrophobic	false
C17	CD1	LEU- 181	4.41	0	Hydrophobic	false
C18	CD2	LEU- 181	3.97	0	Hydrophobic	false
C2	CG2	ILE- 194	4.45	0	Hydrophobic	false
C17	CD1	ILE- 194	4.36	0	Hydrophobic	false
C4	CG2	ILE- 194	4.45	0	Hydrophobic	false
C10	CD2	LEU- 198	4.02	0	Hydrophobic	false