scPDB - 3fmh entry

Protein Data Bank Entry:

PDB ID : 3fmh

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:	36.202
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.311	496.125

% Hydrophobic	% Polar
51.02	48.98
According to VolSite

Ligand :

HET Code:	533
Formula:	C18H16F2N8O2
Molecular weight:	414.369 g/mol
DrugBank ID:	-
Buried Surface Area:	57.83 %
Polar Surface area:	110.95 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
21.9693	9.92063	31.5387

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
F22	CG1	VAL- 38	3.38	0	Hydrophobic	false
C8	CB	ALA- 51	4.01	0	Hydrophobic	false
F22	CB	ALA- 51	3.57	0	Hydrophobic	false
C16	CD	LYS- 53	4.33	0	Hydrophobic	false
F22	CB	LYS- 53	3.43	0	Hydrophobic	false
C18	CD1	LEU- 75	3.88	0	Hydrophobic	false
F23	CD1	LEU- 86	3.46	0	Hydrophobic	false
F23	CB	LEU- 104	3.3	0	Hydrophobic	false
F23	CB	THR- 106	3.6	0	Hydrophobic	false
C21	CG2	THR- 106	3.63	0	Hydrophobic	false
C20	CG2	THR- 106	3.41	0	Hydrophobic	false
N7	N	MET- 109	3.06	163.51	H-Bond (Protein Donor)	false
N1	O	MET- 109	2.84	165.02	H-Bond (Ligand Donor)	false
C26	CB	MET- 109	4.39	0	Hydrophobic	false
C26	CB	ASP- 112	4.23	0	Hydrophobic	false
C26	CB	ALA- 157	4.48	0	Hydrophobic	false
C17	CD2	LEU- 167	4.42	0	Hydrophobic	false
C8	CD2	LEU- 167	3.93	0	Hydrophobic	false
O14	O	HOH- 1183	2.88	179.96	H-Bond (Protein Donor)	false