scPDB - 4loo entry

Protein Data Bank Entry:

PDB ID : 4loo

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2013-07-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mitogen-activated protein kinase 14
ID:	MK14_MOUSE
AC:	P47811
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	33.046
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.352	452.250

% Hydrophobic	% Polar
53.73	46.27
According to VolSite

Ligand :

HET Code:	SB4
Formula:	C18H20FN6
Molecular weight:	339.390 g/mol
DrugBank ID:	DB04338
Buried Surface Area:	63.66 %
Polar Surface area:	86.23 Å2

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

Mass center Coordinates

X	Y	Z
21.042	-22.4366	29.5257

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
CA1	CG2	VAL- 38	4.14	0	Hydrophobic	false
CB1	CG1	VAL- 38	4.16	0	Hydrophobic	false
CB6	CG2	VAL- 38	4.2	0	Hydrophobic	false
CC1	CB	ALA- 51	3.87	0	Hydrophobic	false
CB1	CB	ALA- 51	3.86	0	Hydrophobic	false
CB5	CD	LYS- 53	4.28	0	Hydrophobic	false
CB2	CB	LYS- 53	3.78	0	Hydrophobic	false
CB4	CD1	LEU- 75	4.38	0	Hydrophobic	false
CB4	CG2	ILE- 84	4.29	0	Hydrophobic	false
CC1	CD1	ILE- 84	4.08	0	Hydrophobic	false
FB7	CD2	LEU- 86	4.05	0	Hydrophobic	false
FB7	CB	LEU- 104	3.29	0	Hydrophobic	false
FB7	CB	THR- 106	3.77	0	Hydrophobic	false
CC1	CG2	THR- 106	3.84	0	Hydrophobic	false
CB3	CG2	THR- 106	3.56	0	Hydrophobic	false
NC5	N	MET- 109	2.99	165.91	H-Bond (Protein Donor)	false
NC7	O	MET- 109	2.85	140.12	H-Bond (Ligand Donor)	false
NA3	OD2	ASP- 112	3.71	0	Ionic (Ligand Cationic)	false
CC1	CD1	LEU- 167	4.31	0	Hydrophobic	false
CA5	CD1	LEU- 167	4.09	0	Hydrophobic	false
CB5	CD1	LEU- 167	4.16	0	Hydrophobic	false
ND3	O	HOH- 577	2.87	154.85	H-Bond (Protein Donor)	false