scPDB - 3fly entry

Protein Data Bank Entry:

PDB ID : 3fly

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2008-12-19

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:	32.647
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.218	523.125

% Hydrophobic	% Polar
46.45	53.55
According to VolSite

Ligand :

HET Code:	FLY
Formula:	C17H16F2N4O2
Molecular weight:	346.331 g/mol
DrugBank ID:	-
Buried Surface Area:	61.3 %
Polar Surface area:	67.35 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
20.8112	10.7446	31.1565

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
F23	CG1	VAL- 38	3.35	0	Hydrophobic	false
C4	CB	ALA- 51	4	0	Hydrophobic	false
F23	CB	ALA- 51	3.67	0	Hydrophobic	false
F23	CB	LYS- 53	3.41	0	Hydrophobic	false
C19	CD1	LEU- 75	3.7	0	Hydrophobic	false
C18	CD1	ILE- 84	3.35	0	Hydrophobic	false
F24	CD1	LEU- 86	3.35	0	Hydrophobic	false
F24	CB	LEU- 104	3.29	0	Hydrophobic	false
C4	CG2	THR- 106	4.41	0	Hydrophobic	false
F24	CB	THR- 106	3.61	0	Hydrophobic	false
C21	CG2	THR- 106	3.43	0	Hydrophobic	false
C21	CG2	THR- 106	3.43	0	Hydrophobic	false
N1	N	MET- 109	2.92	160.84	H-Bond (Protein Donor)	false
N12	O	MET- 109	2.89	151.95	H-Bond (Ligand Donor)	false
C14	CB	MET- 109	4.41	0	Hydrophobic	false
C14	CB	ASP- 112	4.11	0	Hydrophobic	false
C14	CB	ALA- 157	4.36	0	Hydrophobic	false
O15	O	HOH- 1154	2.79	179.98	H-Bond (Protein Donor)	false