scPDB - 4lfi entry

Protein Data Bank Entry:

PDB ID : 4lfi

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2013-06-27

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:	CSK21_YEAST
AC:	P15790
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	26.324
Number of residues:	39
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	MN MN

Cavity properties

Ligandability	Volume (Å3)
0.392	766.125

% Hydrophobic	% Polar
41.85	58.15
According to VolSite

Ligand :

HET Code:	GNP
Formula:	C10H13N6O13P3
Molecular weight:	518.164 g/mol
DrugBank ID:	DB02082
Buried Surface Area:	69.49 %
Polar Surface area:	338.36 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	5
Rings:	3
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
8.18156	4.69338	8.20359

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
O2G	N	LYS- 50	2.79	174.71	H-Bond (Protein Donor)	false
O2B	N	TYR- 51	2.98	141.12	H-Bond (Protein Donor)	false
O2B	OG	SER- 52	2.79	164.87	H-Bond (Protein Donor)	false
C1'	CG1	VAL- 54	4.4	0	Hydrophobic	false
C5'	CG2	VAL- 54	3.77	0	Hydrophobic	false
O1B	NZ	LYS- 69	2.97	133.43	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 69	2.89	154.75	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 69	2.97	0	Ionic (Protein Cationic)	false
O1A	NZ	LYS- 69	2.89	0	Ionic (Protein Cationic)	false
O6	N	VAL- 155	3.16	152.77	H-Bond (Protein Donor)	false
N1	O	VAL- 155	2.66	150.13	H-Bond (Ligand Donor)	false
N2	O	VAL- 155	3.25	126.13	H-Bond (Ligand Donor)	false
O3G	NZ	LYS- 197	2.68	146.68	H-Bond (Protein Donor)	false
O3G	NZ	LYS- 197	2.68	0	Ionic (Protein Cationic)	false
O3'	O	HIS- 199	2.68	163.58	H-Bond (Ligand Donor)	false
C2'	CE	MET- 202	3.95	0	Hydrophobic	false
C3'	CD1	ILE- 213	4	0	Hydrophobic	false
O3G	MN	MN- 402	2.21	0	Metal Acceptor	false
O2A	MN	MN- 402	2	0	Metal Acceptor	false
O1G	MN	MN- 403	2.11	0	Metal Acceptor	false
O1B	MN	MN- 403	2.16	0	Metal Acceptor	false
N2	O	HOH- 659	3.03	124.78	H-Bond (Ligand Donor)	false