scPDB - 1wzy entry

Protein Data Bank Entry:

PDB ID : 1wzy

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2005-03-10

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:	17.404
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.620	361.125

% Hydrophobic	% Polar
46.73	53.27
According to VolSite

Ligand :

HET Code:	F29
Formula:	C21H17N7
Molecular weight:	367.407 g/mol
DrugBank ID:	-
Buried Surface Area:	62.85 %
Polar Surface area:	86.92 Å2

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

Mass center Coordinates

X	Y	Z
7.43525	8.39421	43.1466

Binding mode :

What is Poseview ?

2D View
3D View

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
C11	CG2	VAL- 39	4.47	0	Hydrophobic	false
C16	CG1	VAL- 39	3.98	0	Hydrophobic	false
C15	CB	ALA- 52	4.35	0	Hydrophobic	false
C23	CB	ALA- 52	3.85	0	Hydrophobic	false
N7	NZ	LYS- 54	2.81	135.24	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 54	3.68	52.18	Pi/Cation	false
DuAr	NZ	LYS- 54	3.99	98.83	Pi/Cation	false
C11	CD	LYS- 54	3.84	0	Hydrophobic	false
C15	CB	LYS- 54	3.52	0	Hydrophobic	false
C13	CG2	ILE- 103	3.68	0	Hydrophobic	false
C14	CB	ILE- 103	3.75	0	Hydrophobic	false
C14	CG	GLN- 105	3.68	0	Hydrophobic	false
N30	O	ASP- 106	3.04	144.24	H-Bond (Ligand Donor)	false
C3	CD2	LEU- 107	3.84	0	Hydrophobic	false
N28	N	MET- 108	3.12	172.42	H-Bond (Protein Donor)	false
C22	CD2	LEU- 156	3.58	0	Hydrophobic	false