scPDB - 4mxa entry

Protein Data Bank Entry:

PDB ID : 4mxa

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2013-09-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Calmodulin-like domain protein kinase isoenzyme gamma, related
ID:	F0V9W9_NEOCL
AC:	F0V9W9
Organism:	Neospora caninum
Reign:	Eukaryota
TaxID:	572307
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	58.126
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.427	553.500

% Hydrophobic	% Polar
60.98	39.02
According to VolSite

Ligand :

HET Code:	BK7
Formula:	C23H27N6O
Molecular weight:	403.500 g/mol
DrugBank ID:	-
Buried Surface Area:	64.41 %
Polar Surface area:	95.46 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
-0.120967	-20.2708	-30.8392

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
C5	CG1	VAL- 64	3.34	0	Hydrophobic	false
CAD	CG2	VAL- 64	4.31	0	Hydrophobic	false
CAO	CG2	VAL- 64	3.76	0	Hydrophobic	false
CAV	CG1	VAL- 64	3.67	0	Hydrophobic	false
C5	CB	ALA- 77	3.9	0	Hydrophobic	false
CAI	CB	ALA- 77	4.37	0	Hydrophobic	false
CAH	CD	LYS- 79	4.49	0	Hydrophobic	false
CAZ	CB	LYS- 79	3.69	0	Hydrophobic	false
CAE	CB	LYS- 79	3.57	0	Hydrophobic	false
CAA	CD1	LEU- 102	4.02	0	Hydrophobic	false
CAA	CE	MET- 111	4.47	0	Hydrophobic	false
CAH	CE	MET- 111	3.54	0	Hydrophobic	false
CAU	CE	MET- 111	3.26	0	Hydrophobic	false
CAY	SD	MET- 111	3.52	0	Hydrophobic	false
CAC	CD1	LEU- 113	4.16	0	Hydrophobic	false
CAJ	CD1	LEU- 113	4.09	0	Hydrophobic	false
CAU	CD1	LEU- 125	3.61	0	Hydrophobic	false
CAJ	CD1	LEU- 125	4.38	0	Hydrophobic	false
CAC	CB	LEU- 125	3.21	0	Hydrophobic	false
NAB	O	GLU- 128	3.2	170.19	H-Bond (Ligand Donor)	false
NAS	OE2	GLU- 134	2.86	133.45	H-Bond (Ligand Donor)	false
NAS	OE2	GLU- 134	2.86	0	Ionic (Ligand Cationic)	false
C5	CD1	LEU- 180	4.37	0	Hydrophobic	false
CAD	CD1	ILE- 193	3.85	0	Hydrophobic	false
CAF	CB	ILE- 193	3.75	0	Hydrophobic	false
CAN	CD1	ILE- 193	4.13	0	Hydrophobic	false
CAA	CD2	LEU- 197	3.74	0	Hydrophobic	false
CAH	CD1	LEU- 197	4.05	0	Hydrophobic	false