scPDB - 2ghl entry

Protein Data Bank Entry:

PDB ID : 2ghl

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-03-27

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_MOUSE
AC:	P47811
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	41.240
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.172	465.750

% Hydrophobic	% Polar
47.83	52.17
According to VolSite

Ligand :

HET Code:	LIB
Formula:	C23H26ClN5O3
Molecular weight:	455.937 g/mol
DrugBank ID:	DB08095
Buried Surface Area:	60.86 %
Polar Surface area:	99.61 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
-3.01809	-0.00203125	21.4506

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
CL28	CG1	VAL- 30	3.35	0	Hydrophobic	false
C43	CG1	VAL- 30	3.23	0	Hydrophobic	false
C5	CG1	VAL- 38	4.06	0	Hydrophobic	false
C24	CG2	VAL- 38	4.32	0	Hydrophobic	false
CL28	CB	VAL- 38	3.73	0	Hydrophobic	false
C32	CB	ALA- 51	3.71	0	Hydrophobic	false
C5	CB	ALA- 51	3.64	0	Hydrophobic	false
C8	CB	LYS- 53	3.68	0	Hydrophobic	false
C14	CD1	LEU- 75	3.72	0	Hydrophobic	false
C7	CG2	ILE- 84	4.09	0	Hydrophobic	false
C14	CG2	ILE- 84	4.31	0	Hydrophobic	false
C14	CD2	LEU- 86	4.26	0	Hydrophobic	false
C4	CB	LEU- 104	4.37	0	Hydrophobic	false
C14	CB	LEU- 104	3.76	0	Hydrophobic	false
C14	CB	THR- 106	3.69	0	Hydrophobic	false
C32	CG2	THR- 106	3.8	0	Hydrophobic	false
C4	CG2	THR- 106	3.56	0	Hydrophobic	false
N38	N	MET- 109	3.16	144.59	H-Bond (Protein Donor)	false
N35	O	MET- 109	2.99	161.11	H-Bond (Ligand Donor)	false
C47	CB	ASP- 112	4.45	0	Hydrophobic	false
C6	CD2	LEU- 167	4.08	0	Hydrophobic	false
C32	CD2	LEU- 167	3.83	0	Hydrophobic	false
C46	CD1	LEU- 167	4.02	0	Hydrophobic	false
O18	O	HOH- 598	2.82	179.96	H-Bond (Protein Donor)	false