scPDB - 3qyw entry

Protein Data Bank Entry:

PDB ID : 3qyw

Resolution :1.500 Å

Experimental Method : X-ray

Deposition Date : 2011-03-04

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_RAT
AC:	P63086
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	2.7.11.24

Chains:

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

Ligand binding site composition:

B-Factor:	17.365
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.043	627.750

% Hydrophobic	% Polar
51.08	48.92
According to VolSite

Ligand :

HET Code:	6PB
Formula:	C11H8BrN5
Molecular weight:	290.119 g/mol
DrugBank ID:	-
Buried Surface Area:	57.62 %
Polar Surface area:	80.48 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
-15.9224	14.0068	41.7531

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
C62	CG2	ILE- 29	4.13	0	Hydrophobic	false
BR63	CG2	ILE- 29	4.24	0	Hydrophobic	false
C62	CG1	VAL- 37	3.7	0	Hydrophobic	false
C63	CG2	VAL- 37	3.81	0	Hydrophobic	false
N7	NZ	LYS- 52	2.99	126.46	H-Bond (Protein Donor)	false
N9	O	ASP- 104	2.78	168.79	H-Bond (Ligand Donor)	false
N2	O	MET- 106	2.97	137.71	H-Bond (Ligand Donor)	false
N3	N	MET- 106	3.06	159.81	H-Bond (Protein Donor)	false
C66	CD1	LEU- 154	3.98	0	Hydrophobic	false