scPDB - 2x4f entry

Protein Data Bank Entry:

PDB ID : 2x4f

Resolution :2.670 Å

Experimental Method : X-ray

Deposition Date : 2010-01-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Myosin light chain kinase family member 4
ID:	MYLK4_HUMAN
AC:	Q86YV6
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	20.853
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.895	459.000

% Hydrophobic	% Polar
49.26	50.74
According to VolSite

Ligand :

HET Code:	16X
Formula:	C14H12N6O2S
Molecular weight:	328.349 g/mol
DrugBank ID:	-
Buried Surface Area:	63.67 %
Polar Surface area:	136.17 Å2

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

Mass center Coordinates

X	Y	Z
42.7316	44.5638	-0.977652

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
S4A	CB	LEU- 112	4.24	0	Hydrophobic	false
C2B	CB	LEU- 112	4.32	0	Hydrophobic	false
C6B	CD2	LEU- 112	4.05	0	Hydrophobic	false
C6A	CG1	VAL- 120	4.06	0	Hydrophobic	false
C5	CB	ALA- 133	4.12	0	Hydrophobic	false
C6A	CE	MET- 180	3.73	0	Hydrophobic	false
N1	N	VAL- 183	3.16	168.38	H-Bond (Protein Donor)	false
N7	O	VAL- 183	2.9	159.46	H-Bond (Ligand Donor)	false
C1B	CD2	LEU- 234	4.14	0	Hydrophobic	false
C2B	CD1	LEU- 234	3.58	0	Hydrophobic	false
C6A	CB	ILE- 246	4.28	0	Hydrophobic	false