scPDB - 4fv7 entry

Protein Data Bank Entry:

PDB ID : 4fv7

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-06-29

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:	33.766
Number of residues:	42
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.373	479.250

% Hydrophobic	% Polar
55.63	44.37
According to VolSite

Ligand :

HET Code:	E94
Formula:	C28H28ClN6OS
Molecular weight:	532.080 g/mol
DrugBank ID:	-
Buried Surface Area:	66.09 %
Polar Surface area:	126.54 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
18.0668	6.42319	15.1912

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	CD1	ILE- 29	3.88	0	Hydrophobic	false
C26	CG2	ILE- 29	3.79	0	Hydrophobic	false
C3	CG2	VAL- 37	4.38	0	Hydrophobic	false
C4	CG1	VAL- 37	3.86	0	Hydrophobic	false
C22	CB	ALA- 50	3.7	0	Hydrophobic	false
C4	CB	ALA- 50	4.07	0	Hydrophobic	false
N3	NZ	LYS- 52	3.13	163.42	H-Bond (Protein Donor)	false
CL	CD	LYS- 52	3.88	0	Hydrophobic	false
C1	CD	LYS- 52	3.8	0	Hydrophobic	false
C5	CB	LYS- 52	3.48	0	Hydrophobic	false
CL	CD1	LEU- 73	3.6	0	Hydrophobic	false
CL	CG2	ILE- 101	3.62	0	Hydrophobic	false
C6	CG2	ILE- 101	3.88	0	Hydrophobic	false
C6	CG	GLN- 103	3.59	0	Hydrophobic	false
C24	CD1	LEU- 105	4.02	0	Hydrophobic	false
N5	N	MET- 106	2.98	168.17	H-Bond (Protein Donor)	false
N6	O	MET- 106	2.89	139.65	H-Bond (Ligand Donor)	false
C13	CB	SER- 151	3.89	0	Hydrophobic	false
S	CD2	LEU- 154	4	0	Hydrophobic	false
C22	CD1	LEU- 154	3.53	0	Hydrophobic	false
C28	CD2	LEU- 154	3.99	0	Hydrophobic	false
S	SG	CYS- 164	4.1	0	Hydrophobic	false
N1	O	HOH- 697	2.66	140.46	H-Bond (Ligand Donor)	false
N2	O	HOH- 698	2.74	167.09	H-Bond (Ligand Donor)	false