scPDB - 1wbw entry

Protein Data Bank Entry:

PDB ID : 1wbw

Resolution :2.410 Å

Experimental Method : X-ray

Deposition Date : 2004-11-05

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:	27.888
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.144	671.625

% Hydrophobic	% Polar
55.78	44.22
According to VolSite

Ligand :

HET Code:	LI4
Formula:	C16H14N2O
Molecular weight:	250.295 g/mol
DrugBank ID:	DB08093
Buried Surface Area:	73.03 %
Polar Surface area:	48.14 Å2

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

Mass center Coordinates

X	Y	Z
19.3254	32.327	31.7876

Binding mode :

What is Poseview ?

2D View
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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	CG1	VAL- 30	3.85	0	Hydrophobic	false
C9	CB	TYR- 35	4.05	0	Hydrophobic	false
C2	CG1	VAL- 38	4.44	0	Hydrophobic	false
C13	CG1	VAL- 38	4.48	0	Hydrophobic	false
C9	CG2	VAL- 38	4.37	0	Hydrophobic	false
C3	CB	ALA- 51	3.96	0	Hydrophobic	false
C13	CB	ALA- 51	3.85	0	Hydrophobic	false
C18	CB	LYS- 53	4.09	0	Hydrophobic	false
C17	CD2	LEU- 75	4.31	0	Hydrophobic	false
C26	CD2	LEU- 75	4.19	0	Hydrophobic	false
C16	CD1	ILE- 84	3.89	0	Hydrophobic	false
C26	CD1	ILE- 84	3.75	0	Hydrophobic	false
C18	CB	LEU- 104	3.75	0	Hydrophobic	false
C19	CG2	THR- 106	3.47	0	Hydrophobic	false
N12	O	HIS- 107	2.64	163.76	H-Bond (Ligand Donor)	false
C1	CD1	LEU- 108	4.39	0	Hydrophobic	false
N3	N	MET- 109	2.58	159.57	H-Bond (Protein Donor)	false
C2	CE	MET- 109	3.67	0	Hydrophobic	false
C3	CD2	LEU- 167	4.35	0	Hydrophobic	false