scPDB - 3gfe entry

Protein Data Bank Entry:

PDB ID : 3gfe

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2009-02-26

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:	18.961
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.157	499.500

% Hydrophobic	% Polar
54.73	45.27
According to VolSite

Ligand :

HET Code:	P37
Formula:	C24H21F2N5O2
Molecular weight:	449.453 g/mol
DrugBank ID:	DB08349
Buried Surface Area:	65.94 %
Polar Surface area:	79.26 Å2

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

Mass center Coordinates

X	Y	Z
2.02094	32.2261	30.2735

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
C24	CB	ALA- 51	3.91	0	Hydrophobic	false
C21	CD	LYS- 53	4.31	0	Hydrophobic	false
C24	CB	LYS- 53	3.68	0	Hydrophobic	false
N1	OE2	GLU- 71	3.02	140.36	H-Bond (Ligand Donor)	false
C3	CG	GLU- 71	3.73	0	Hydrophobic	false
C3	CB	LEU- 74	4.11	0	Hydrophobic	false
C4	CD2	LEU- 75	4.17	0	Hydrophobic	false
C5	CD2	LEU- 75	4.32	0	Hydrophobic	false
C3	CG	LEU- 75	3.94	0	Hydrophobic	false
C21	CD1	LEU- 75	3.63	0	Hydrophobic	false
C5	CG2	ILE- 84	4.43	0	Hydrophobic	false
C20	CG1	ILE- 84	4.25	0	Hydrophobic	false
C21	CD1	LEU- 104	4.47	0	Hydrophobic	false
C22	CB	LEU- 104	4.18	0	Hydrophobic	false
N5	OG1	THR- 106	2.99	149.83	H-Bond (Ligand Donor)	false
C19	CG2	THR- 106	3.68	0	Hydrophobic	false
C22	CG2	THR- 106	3.89	0	Hydrophobic	false
C23	CG2	THR- 106	3.51	0	Hydrophobic	false
C10	CD1	LEU- 108	3.76	0	Hydrophobic	false
N3	N	MET- 109	3.19	161.78	H-Bond (Protein Donor)	false
C6	CB	MET- 109	3.92	0	Hydrophobic	false
F1	CB	ALA- 157	3.42	0	Hydrophobic	false
C20	CD1	LEU- 167	4.29	0	Hydrophobic	false
F1	CD1	LEU- 167	3.95	0	Hydrophobic	false
O1	N	ASP- 168	2.83	156.68	H-Bond (Protein Donor)	false
C4	CE1	PHE- 169	3.49	0	Hydrophobic	false
C3	CD1	LEU- 171	3.54	0	Hydrophobic	false