scPDB - 3zsg entry

Protein Data Bank Entry:

PDB ID : 3zsg

Resolution :1.890 Å

Experimental Method : X-ray

Deposition Date : 2011-06-28

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 14
ID:	MK14_HUMAN
AC:	Q16539
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	29.048
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.171	486.000

% Hydrophobic	% Polar
65.28	34.72
According to VolSite

Ligand :

HET Code:	T75
Formula:	C24H21N3OS
Molecular weight:	399.508 g/mol
DrugBank ID:	-
Buried Surface Area:	62.56 %
Polar Surface area:	83.12 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
22.8416	37.041	15.1816

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
C23	CG1	VAL- 30	3.28	0	Hydrophobic	false
C20	CZ	TYR- 35	3.87	0	Hydrophobic	false
C21	CD1	TYR- 35	4.26	0	Hydrophobic	false
S4	CG2	VAL- 38	4.21	0	Hydrophobic	false
C12	CG2	VAL- 38	4.48	0	Hydrophobic	false
C17	CG1	VAL- 38	4.1	0	Hydrophobic	false
C6	CG1	VAL- 38	4.05	0	Hydrophobic	false
C11	CB	ALA- 51	3.51	0	Hydrophobic	false
C17	CB	ALA- 51	3.79	0	Hydrophobic	false
N2	NZ	LYS- 53	3.15	173.08	H-Bond (Protein Donor)	false
DuAr	NZ	LYS- 53	3.98	138.15	Pi/Cation	false
C12	CD	LYS- 53	4.17	0	Hydrophobic	false
C16	CB	LYS- 53	3.72	0	Hydrophobic	false
C18	CD1	LEU- 75	3.5	0	Hydrophobic	false
C18	CD1	ILE- 84	3.62	0	Hydrophobic	false
C15	CB	LEU- 104	3.94	0	Hydrophobic	false
C11	CG2	THR- 106	3.7	0	Hydrophobic	false
C15	CG2	THR- 106	3.61	0	Hydrophobic	false
C29	CD1	LEU- 108	4.22	0	Hydrophobic	false
N19	O	MET- 109	2.72	127.24	H-Bond (Ligand Donor)	false
N9	N	MET- 109	3.04	160.47	H-Bond (Protein Donor)	false
C11	CE	MET- 109	3.61	0	Hydrophobic	false
C20	CD1	PHE- 169	3.97	0	Hydrophobic	false
C21	CB	PHE- 169	3.71	0	Hydrophobic	false
DuAr	DuAr	PHE- 169	3.84	0	Aromatic Face/Face	false
C25	CB	LEU- 171	4.26	0	Hydrophobic	false
C7	CD2	LEU- 171	3.78	0	Hydrophobic	false