scPDB - 2zb1 entry

Protein Data Bank Entry:

PDB ID : 2zb1

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2007-10-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	6.320	6.320	6.320	0.000	6.320	3

List of CHEMBLId :

CHEMBL273158

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:	35.164
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.191	499.500

% Hydrophobic	% Polar
66.22	33.78
According to VolSite

Ligand :

HET Code:	GK4
Formula:	C21H21N3O2
Molecular weight:	347.410 g/mol
DrugBank ID:	DB07834
Buried Surface Area:	71.18 %
Polar Surface area:	68.02 Å2

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

Mass center Coordinates

X	Y	Z
42.4612	31.1258	32.515

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
C19	CE2	TYR- 35	3.64	0	Hydrophobic	false
C12	CB	TYR- 35	3.9	0	Hydrophobic	false
C8	CG1	VAL- 38	4.11	0	Hydrophobic	false
C8	CB	ALA- 51	3.59	0	Hydrophobic	false
C16	CB	ALA- 51	3.87	0	Hydrophobic	false
C5	CD	LYS- 53	4.36	0	Hydrophobic	false
C8	CB	LYS- 53	3.65	0	Hydrophobic	false
C1	CG	GLU- 71	3.92	0	Hydrophobic	false
C1	CG	LEU- 75	3.93	0	Hydrophobic	false
C5	CD1	LEU- 75	3.7	0	Hydrophobic	false
C16	CD1	ILE- 84	4.28	0	Hydrophobic	false
C6	CB	LEU- 104	4.24	0	Hydrophobic	false
C5	CD1	LEU- 104	4.34	0	Hydrophobic	false
C16	CB	THR- 106	4.12	0	Hydrophobic	false
C6	CG2	THR- 106	3.79	0	Hydrophobic	false
O2	N	MET- 109	3.4	155.86	H-Bond (Protein Donor)	false
C19	CB	ASP- 112	4.33	0	Hydrophobic	false
C10	CD2	LEU- 167	4.21	0	Hydrophobic	false
C13	CD1	LEU- 167	3.62	0	Hydrophobic	false
C11	CD2	LEU- 167	3.89	0	Hydrophobic	false
C16	CD2	LEU- 167	3.64	0	Hydrophobic	false
N2	N	ASP- 168	2.88	136.5	H-Bond (Protein Donor)	false
N1	N	PHE- 169	3.22	144.44	H-Bond (Protein Donor)	false
C1	CD1	PHE- 169	4.12	0	Hydrophobic	false
C1	CD2	LEU- 171	3.26	0	Hydrophobic	false