scPDB - 3fl4 entry

Protein Data Bank Entry:

PDB ID : 3fl4

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2008-12-18

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:	27.146
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.021	678.375

% Hydrophobic	% Polar
52.74	47.26
According to VolSite

Ligand :

HET Code:	FL4
Formula:	C18H12F2N4O
Molecular weight:	338.311 g/mol
DrugBank ID:	-
Buried Surface Area:	67.48 %
Polar Surface area:	63.69 Å2

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

Mass center Coordinates

X	Y	Z
44.0311	53.3838	92.9299

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
CL1	CZ	TYR- 35	3.87	0	Hydrophobic	false
F7	CG1	VAL- 38	3.36	0	Hydrophobic	false
C13	CB	ALA- 51	4.37	0	Hydrophobic	false
F7	CB	ALA- 51	3.38	0	Hydrophobic	false
F7	CB	LYS- 53	3.51	0	Hydrophobic	false
C5	CD1	LEU- 75	4.06	0	Hydrophobic	false
F8	CD1	LEU- 75	4.28	0	Hydrophobic	false
C5	CG2	ILE- 84	3.9	0	Hydrophobic	false
F8	CD1	LEU- 86	3.54	0	Hydrophobic	false
F8	CB	LEU- 104	3.23	0	Hydrophobic	false
F8	CB	THR- 106	3.63	0	Hydrophobic	false
C2	CG2	THR- 106	3.73	0	Hydrophobic	false
C4	CG2	THR- 106	3.5	0	Hydrophobic	false
N18	O	HIS- 107	2.75	146.93	H-Bond (Ligand Donor)	false
C20	CD1	LEU- 108	3.88	0	Hydrophobic	false
N17	N	MET- 109	2.84	170.63	H-Bond (Protein Donor)	false
C19	CB	MET- 109	3.98	0	Hydrophobic	false
CL1	CB	ALA- 157	3.63	0	Hydrophobic	false
C13	CD2	LEU- 167	3.89	0	Hydrophobic	false
CL1	CD1	LEU- 167	4.09	0	Hydrophobic	false