scPDB - 1m2r entry

Protein Data Bank Entry:

PDB ID : 1m2r

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2002-06-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Casein kinase II subunit alpha
ID:	CSK2A_MAIZE
AC:	P28523
Organism:	Zea mays
Reign:	Eukaryota
TaxID:	4577
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	24.681
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.717	560.250

% Hydrophobic	% Polar
46.39	53.61
According to VolSite

Ligand :

HET Code:	MNY
Formula:	C14H8N2O4
Molecular weight:	268.224 g/mol
DrugBank ID:	DB03924
Buried Surface Area:	65.35 %
Polar Surface area:	132.3 Å2

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

Mass center Coordinates

X	Y	Z
22.5435	7.8505	18.8424

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
C6	CB	VAL- 45	3.6	0	Hydrophobic	false
C4	CG2	VAL- 45	3.83	0	Hydrophobic	false
C3	CG1	VAL- 53	3.8	0	Hydrophobic	false
C14	CG1	VAL- 53	3.91	0	Hydrophobic	false
C2	CD1	ILE- 66	4.13	0	Hydrophobic	false
C14	CG2	ILE- 66	3.79	0	Hydrophobic	false
C22	CG1	ILE- 66	3.48	0	Hydrophobic	false
C23	CG2	ILE- 66	3.87	0	Hydrophobic	false
C23	CG2	VAL- 95	3.39	0	Hydrophobic	false
C23	CB	PHE- 113	3.73	0	Hydrophobic	false
N22	O	GLU- 114	3.09	132.72	H-Bond (Ligand Donor)	false
C22	CG2	VAL- 116	4.47	0	Hydrophobic	false
O1	O	VAL- 116	2.78	135.33	H-Bond (Ligand Donor)	false
O1	N	ASN- 118	3.46	150.86	H-Bond (Protein Donor)	false
C1	CB	ASN- 118	3.8	0	Hydrophobic	false
C14	SD	MET- 163	4.31	0	Hydrophobic	false
C15	CG	MET- 163	4.05	0	Hydrophobic	false
C2	SD	MET- 163	3.45	0	Hydrophobic	false
C25	CD1	ILE- 174	3.73	0	Hydrophobic	false
C24	CG2	ILE- 174	3.81	0	Hydrophobic	false
N25	O	HOH- 354	3.09	148.63	H-Bond (Ligand Donor)	false