scPDB - 3qyz entry

Protein Data Bank Entry:

PDB ID : 3qyz

Resolution :1.460 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:	31.791
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.129	324.000

% Hydrophobic	% Polar
41.67	58.33
According to VolSite

Ligand :

HET Code:	Z8B
Formula:	C10H11BrN8O3
Molecular weight:	371.150 g/mol
DrugBank ID:	-
Buried Surface Area:	57.06 %
Polar Surface area:	169.05 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-14.6379	15.0085	41.3439

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
C1'	CG2	ILE- 29	3.86	0	Hydrophobic	false
C4'	CG2	ILE- 29	4.12	0	Hydrophobic	false
BR8	CG2	VAL- 37	4.3	0	Hydrophobic	false
C1'	CG1	VAL- 37	4.37	0	Hydrophobic	false
C4'	CB	VAL- 37	4.49	0	Hydrophobic	false
C5'	CG2	VAL- 37	4.34	0	Hydrophobic	false
BR8	CD	LYS- 52	4.31	0	Hydrophobic	false
N6	OE1	GLN- 103	3.36	152.92	H-Bond (Ligand Donor)	false
N6	O	ASP- 104	2.89	174.53	H-Bond (Ligand Donor)	false
N1	N	MET- 106	2.86	170.53	H-Bond (Protein Donor)	false
O2'	OD2	ASP- 109	2.68	161.53	H-Bond (Ligand Donor)	false
O3'	NZ	LYS- 112	2.83	172.54	H-Bond (Protein Donor)	false