scPDB - 4fuy entry

Protein Data Bank Entry:

PDB ID : 4fuy

Resolution :2.000 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:	33.558
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.841	637.875

% Hydrophobic	% Polar
51.32	48.68
According to VolSite

Ligand :

HET Code:	EK2
Formula:	C18H16Cl2N4O2
Molecular weight:	391.251 g/mol
DrugBank ID:	-
Buried Surface Area:	69.65 %
Polar Surface area:	74.01 Å2

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

Mass center Coordinates

X	Y	Z
19.0741	5.86346	16.1065

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
C3	CG2	VAL- 37	4.24	0	Hydrophobic	false
C4	CG1	VAL- 37	4.06	0	Hydrophobic	false
CL2	CB	ALA- 50	3.8	0	Hydrophobic	false
CL2	CB	LYS- 52	4.26	0	Hydrophobic	false
CL1	CD	LYS- 52	4.41	0	Hydrophobic	false
C2	CD	LYS- 52	3.44	0	Hydrophobic	false
C6	CB	LYS- 52	3.48	0	Hydrophobic	false
CL1	CG	GLU- 69	4.44	0	Hydrophobic	false
C6	CG2	ILE- 101	3.92	0	Hydrophobic	false
CL1	CD1	ILE- 101	4.03	0	Hydrophobic	false
CL2	CG	GLN- 103	3.64	0	Hydrophobic	false
O1	N	MET- 106	3.03	163.11	H-Bond (Protein Donor)	false
C16	CB	ASP- 109	4.1	0	Hydrophobic	false
O2	NZ	LYS- 112	2.65	153.75	H-Bond (Protein Donor)	false
C16	CD	LYS- 112	4.07	0	Hydrophobic	false
C16	CD2	LEU- 154	4.31	0	Hydrophobic	false
C2	CE	CME- 164	4.45	0	Hydrophobic	false
N3	O	HOH- 684	2.88	154.66	H-Bond (Ligand Donor)	false