scPDB - 3fmn entry

Protein Data Bank Entry:

PDB ID : 3fmn

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2008-12-22

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:	28.540
Number of residues:	33
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.208	465.750

% Hydrophobic	% Polar
59.42	40.58
According to VolSite

Ligand :

HET Code:	530
Formula:	C16H15F2N5O2
Molecular weight:	347.319 g/mol
DrugBank ID:	-
Buried Surface Area:	57.48 %
Polar Surface area:	84.95 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
21.259	10.3707	31.2156

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
F24	CG1	VAL- 38	3.4	0	Hydrophobic	false
C5	CB	ALA- 51	4.21	0	Hydrophobic	false
F24	CB	ALA- 51	3.43	0	Hydrophobic	false
C12	CD	LYS- 53	4.13	0	Hydrophobic	false
F24	CB	LYS- 53	3.4	0	Hydrophobic	false
C20	CD1	LEU- 75	4.03	0	Hydrophobic	false
C20	CG2	ILE- 84	3.87	0	Hydrophobic	false
F25	CD1	LEU- 86	3.51	0	Hydrophobic	false
F25	CB	LEU- 104	3.31	0	Hydrophobic	false
F25	CB	THR- 106	3.7	0	Hydrophobic	false
C23	CG2	THR- 106	3.73	0	Hydrophobic	false
C21	CG2	THR- 106	3.51	0	Hydrophobic	false
N7	O	HIS- 107	2.63	143.03	H-Bond (Ligand Donor)	false
N8	N	MET- 109	2.74	167.47	H-Bond (Protein Donor)	false
N10	O	MET- 109	3	170.51	H-Bond (Ligand Donor)	false
C17	CB	ASP- 112	3.83	0	Hydrophobic	false
C18	CB	ALA- 157	4.23	0	Hydrophobic	false
C19	CD1	LEU- 167	4.27	0	Hydrophobic	false
C5	CD1	LEU- 167	4.38	0	Hydrophobic	false