scPDB - 4fv3 entry

Protein Data Bank Entry:

PDB ID : 4fv3

Resolution :2.200 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:	40.214
Number of residues:	38
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.671	681.750

% Hydrophobic	% Polar
42.08	57.92
According to VolSite

Ligand :

HET Code:	EK6
Formula:	C27H27Cl2FN5O4
Molecular weight:	575.439 g/mol
DrugBank ID:	-
Buried Surface Area:	58.33 %
Polar Surface area:	136.71 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	5
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
16.5363	7.37731	16.1284

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
C9	CG2	ILE- 29	3.59	0	Hydrophobic	false
F	CD2	TYR- 34	4.12	0	Hydrophobic	false
CL2	CG2	VAL- 37	3.53	0	Hydrophobic	false
CL1	CG2	VAL- 37	3.63	0	Hydrophobic	false
C26	CB	VAL- 37	3.82	0	Hydrophobic	false
C24	CG2	VAL- 37	4.16	0	Hydrophobic	false
O3	NZ	LYS- 52	2.79	168.41	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 52	3.98	27.06	Pi/Cation	false
C23	CD	LYS- 52	3.73	0	Hydrophobic	false
C21	CD	LYS- 52	3.73	0	Hydrophobic	false
N4	OE1	GLN- 103	2.77	166.6	H-Bond (Ligand Donor)	false
N3	O	ASP- 104	3.04	149.52	H-Bond (Ligand Donor)	false
N2	N	MET- 106	3.15	164.69	H-Bond (Protein Donor)	false
O4	OD1	ASN- 152	2.68	141.18	H-Bond (Ligand Donor)	false
C8	CD2	LEU- 154	4.11	0	Hydrophobic	false
C18	CB	ASP- 165	3.87	0	Hydrophobic	false
O3	O	HOH- 650	2.68	179.95	H-Bond (Protein Donor)	false
N1	O	HOH- 661	2.91	163.08	H-Bond (Ligand Donor)	false