scPDB - 1wbt entry

Protein Data Bank Entry:

PDB ID : 1wbt

Resolution :2.000 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:	32.310
Number of residues:	40
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.652	934.875

% Hydrophobic	% Polar
38.63	61.37
According to VolSite

Ligand :

HET Code:	WBT
Formula:	C26H25FN4O2
Molecular weight:	444.501 g/mol
DrugBank ID:	DB08730
Buried Surface Area:	72.15 %
Polar Surface area:	59.39 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
5.19303	12.8324	35.5101

Binding mode :

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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
C18	CG2	VAL- 38	4.21	0	Hydrophobic	false
C21	CB	ALA- 51	4.43	0	Hydrophobic	false
C25	CB	ALA- 51	4.11	0	Hydrophobic	false
DuAr	NZ	LYS- 53	3.85	30.45	Pi/Cation	false
C14	CB	LYS- 53	4.06	0	Hydrophobic	false
N10	OE2	GLU- 71	3.23	148.7	H-Bond (Ligand Donor)	false
F1	CG	GLU- 71	3.6	0	Hydrophobic	false
F1	CD2	LEU- 74	3.97	0	Hydrophobic	false
C3	CD2	LEU- 74	4.31	0	Hydrophobic	false
C12	CD2	LEU- 75	3.61	0	Hydrophobic	false
C7	CD1	LEU- 75	3.87	0	Hydrophobic	false
C6	CD1	LEU- 75	3.62	0	Hydrophobic	false
C29	SD	MET- 78	4.15	0	Hydrophobic	false
C30	CG1	VAL- 83	3.94	0	Hydrophobic	false
C5	CG2	ILE- 84	4.11	0	Hydrophobic	false
C29	CG2	ILE- 84	3.99	0	Hydrophobic	false
C12	CD1	ILE- 84	3.86	0	Hydrophobic	false
C27	CD1	ILE- 84	4.1	0	Hydrophobic	false
C12	CD1	LEU- 104	4.23	0	Hydrophobic	false
C13	CB	LEU- 104	3.92	0	Hydrophobic	false
C25	CG2	THR- 106	3.77	0	Hydrophobic	false
C14	CG2	THR- 106	3.62	0	Hydrophobic	false
C21	CE	MET- 109	3.89	0	Hydrophobic	false
N23	N	MET- 109	2.87	156.99	H-Bond (Protein Donor)	false
C32	CD1	ILE- 141	3.86	0	Hydrophobic	false
C32	CG2	ILE- 146	3.94	0	Hydrophobic	false
C32	CB	HIS- 148	4	0	Hydrophobic	false
C30	CG2	ILE- 166	3.57	0	Hydrophobic	false
C19	CG	LEU- 167	4.45	0	Hydrophobic	false
O9	N	ASP- 168	2.98	164.21	H-Bond (Protein Donor)	false
C5	CB	ASP- 168	3.5	0	Hydrophobic	false
C18	CD1	PHE- 169	3.57	0	Hydrophobic	false
C19	CG	PHE- 169	3.61	0	Hydrophobic	false