scPDB - 3fkl entry

Protein Data Bank Entry:

PDB ID : 3fkl

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2008-12-17

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_HUMAN
AC:	Q16539
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	36.099
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.225	540.000

% Hydrophobic	% Polar
46.25	53.75
According to VolSite

Ligand :

HET Code:	FKL
Formula:	C24H27N5O3
Molecular weight:	433.503 g/mol
DrugBank ID:	-
Buried Surface Area:	67.65 %
Polar Surface area:	96.45 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
20.7437	10.8105	29.7957

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
C20	CG1	VAL- 38	4.38	0	Hydrophobic	false
C12	CG2	VAL- 38	4.14	0	Hydrophobic	false
C5	CB	ALA- 51	3.7	0	Hydrophobic	false
C20	CB	ALA- 51	4	0	Hydrophobic	false
C20	CB	LYS- 53	3.62	0	Hydrophobic	false
C26	CG	GLU- 71	3.66	0	Hydrophobic	false
N23	OE2	GLU- 71	3.01	151.94	H-Bond (Ligand Donor)	false
C26	CB	LEU- 74	4.19	0	Hydrophobic	false
C17	CD1	LEU- 75	3.88	0	Hydrophobic	false
C26	CG	LEU- 75	4.01	0	Hydrophobic	false
C25	CD2	LEU- 75	3.94	0	Hydrophobic	false
C16	CD2	LEU- 75	4.35	0	Hydrophobic	false
C25	CG2	ILE- 84	4.31	0	Hydrophobic	false
C16	CG2	ILE- 84	4.32	0	Hydrophobic	false
C17	CD1	LEU- 104	4.5	0	Hydrophobic	false
C18	CB	LEU- 104	4.23	0	Hydrophobic	false
C18	CG2	THR- 106	3.68	0	Hydrophobic	false
C19	CG2	THR- 106	3.7	0	Hydrophobic	false
N1	N	MET- 109	3	173.72	H-Bond (Protein Donor)	false
N11	O	MET- 109	2.88	168.56	H-Bond (Ligand Donor)	false
C31	CB	ASP- 112	4.17	0	Hydrophobic	false
C5	CD2	LEU- 167	3.91	0	Hydrophobic	false
C15	CG	LEU- 167	4.05	0	Hydrophobic	false
C12	CD2	LEU- 167	4.34	0	Hydrophobic	false
O22	N	ASP- 168	2.68	156.62	H-Bond (Protein Donor)	false
C25	CZ	PHE- 169	3.56	0	Hydrophobic	false
C26	CD1	LEU- 171	4.25	0	Hydrophobic	false
O13	O	HOH- 2001	2.68	162.94	H-Bond (Protein Donor)	false