scPDB - 1wbn entry

Protein Data Bank Entry:

PDB ID : 1wbn

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2004-11-04

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 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:	28.590
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.793	823.500

% Hydrophobic	% Polar
50.41	49.59
According to VolSite

Ligand :

HET Code:	L09
Formula:	C20H22ClN5O2
Molecular weight:	399.874 g/mol
DrugBank ID:	DB08064
Buried Surface Area:	69.86 %
Polar Surface area:	91.93 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
4.81907	12.9269	34.9601

Binding mode :

What is Poseview ?

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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
C22	CG1	VAL- 30	4.18	0	Hydrophobic	false
C21	CG1	VAL- 38	3.83	0	Hydrophobic	false
CL16	CB	ALA- 51	3.82	0	Hydrophobic	false
C20	CB	ALA- 51	3.8	0	Hydrophobic	false
CL16	CB	LYS- 53	4.06	0	Hydrophobic	false
C14	CB	LYS- 53	3.99	0	Hydrophobic	false
N11	OE2	GLU- 71	2.94	156.13	H-Bond (Ligand Donor)	false
C4	CD2	LEU- 74	4.43	0	Hydrophobic	false
C13	CD2	LEU- 75	3.66	0	Hydrophobic	false
C4	CE	MET- 78	3.47	0	Hydrophobic	false
C1	CG1	VAL- 83	4.45	0	Hydrophobic	false
C4	CG1	VAL- 83	4.03	0	Hydrophobic	false
C26	CD1	ILE- 84	3.76	0	Hydrophobic	false
C13	CD1	LEU- 104	4.28	0	Hydrophobic	false
C14	CB	LEU- 104	4.08	0	Hydrophobic	false
C18	CG2	THR- 106	3.45	0	Hydrophobic	false
C20	CG2	THR- 106	4.37	0	Hydrophobic	false
CL16	CG2	THR- 106	3.43	0	Hydrophobic	false
N24	N	MET- 109	2.82	155	H-Bond (Protein Donor)	false
C3	CG2	ILE- 141	3.95	0	Hydrophobic	false
C1	CD1	ILE- 141	3.98	0	Hydrophobic	false
C3	CG2	ILE- 146	4.28	0	Hydrophobic	false
C3	CB	HIS- 148	4.15	0	Hydrophobic	false
C1	CG2	ILE- 166	3.43	0	Hydrophobic	false
C18	CD2	LEU- 167	4.25	0	Hydrophobic	false
C26	CD2	LEU- 167	4.29	0	Hydrophobic	false
O10	N	ASP- 168	3.22	159.72	H-Bond (Protein Donor)	false