scPDB - 3kf7 entry

Protein Data Bank Entry:

PDB ID : 3kf7

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-10-27

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:	28.212
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.543	607.500

% Hydrophobic	% Polar
59.44	40.56
According to VolSite

Ligand :

HET Code:	L9G
Formula:	C22H18F2N4O
Molecular weight:	392.401 g/mol
DrugBank ID:	-
Buried Surface Area:	60.25 %
Polar Surface area:	73.28 Å2

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

Mass center Coordinates

X	Y	Z
35.5974	37.9706	21.9465

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
C22	CB	VAL- 30	4.44	0	Hydrophobic	false
C11	CG2	VAL- 38	3.85	0	Hydrophobic	false
F18	CG1	VAL- 38	3.54	0	Hydrophobic	false
F18	CB	ALA- 51	3.25	0	Hydrophobic	false
C17	CD	LYS- 53	4.34	0	Hydrophobic	false
C13	CB	LYS- 53	3.54	0	Hydrophobic	false
C16	CD1	LEU- 75	3.96	0	Hydrophobic	false
F19	CD1	LEU- 75	4.31	0	Hydrophobic	false
C16	CD1	ILE- 84	3.45	0	Hydrophobic	false
F19	CD2	LEU- 86	3.65	0	Hydrophobic	false
F19	CB	LEU- 104	3.41	0	Hydrophobic	false
F19	CB	THR- 106	3.6	0	Hydrophobic	false
C15	CG2	THR- 106	3.51	0	Hydrophobic	false
C21	CD1	LEU- 108	4.16	0	Hydrophobic	false
N8	N	MET- 109	3.05	160.61	H-Bond (Protein Donor)	false
N9	N	MET- 109	3.4	130.21	H-Bond (Protein Donor)	false
N9	N	GLY- 110	2.95	167.49	H-Bond (Protein Donor)	false
C24	CB	ASP- 112	4.45	0	Hydrophobic	false
C29	CB	ASP- 112	3.95	0	Hydrophobic	false
C29	CB	ALA- 157	4.27	0	Hydrophobic	false
C10	CD2	LEU- 167	4.41	0	Hydrophobic	false
C29	CD1	LEU- 167	3.88	0	Hydrophobic	false