scPDB - 4fv1 entry

Protein Data Bank Entry:

PDB ID : 4fv1

Resolution :1.990 Å

Experimental Method : X-ray

Deposition Date : 2012-06-28

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 1
ID:	MK01_HUMAN
AC:	P28482
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.24

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	36.360
Number of residues:	38
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.145	762.750

% Hydrophobic	% Polar
44.25	55.75
According to VolSite

Ligand :

HET Code:	EK4
Formula:	C23H19F3N4O2
Molecular weight:	440.418 g/mol
DrugBank ID:	-
Buried Surface Area:	67.12 %
Polar Surface area:	93.8 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	4
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
17.9263	6.29	15.8238

Binding mode :

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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
F2	CG2	ILE- 29	4.41	0	Hydrophobic	false
C3	CG2	ILE- 29	3.7	0	Hydrophobic	false
C20	CB	TYR- 34	3.93	0	Hydrophobic	false
C3	CG1	VAL- 37	4.08	0	Hydrophobic	false
C23	CG2	VAL- 37	3.73	0	Hydrophobic	false
F2	CG2	VAL- 37	3.41	0	Hydrophobic	false
O1	NZ	LYS- 52	2.79	164.68	H-Bond (Protein Donor)	false
C23	CD	LYS- 52	3.65	0	Hydrophobic	false
N3	OE1	GLN- 103	2.71	164.25	H-Bond (Ligand Donor)	false
N2	O	ASP- 104	3.15	139.89	H-Bond (Ligand Donor)	false
N1	N	MET- 106	2.89	160.83	H-Bond (Protein Donor)	false
C6	CB	ASP- 109	4.05	0	Hydrophobic	false
C6	CD	LYS- 112	4.33	0	Hydrophobic	false
O2	OD1	ASN- 152	2.53	154.97	H-Bond (Ligand Donor)	false
C5	CD2	LEU- 154	3.81	0	Hydrophobic	false
C17	CB	ASP- 165	3.89	0	Hydrophobic	false
O1	O	HOH- 518	2.78	179.96	H-Bond (Protein Donor)	false