scPDB - 4r3c entry

Protein Data Bank Entry:

PDB ID : 4r3c

Resolution :2.060 Å

Experimental Method : X-ray

Deposition Date : 2014-08-14

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:	39.645
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.448	280.125

% Hydrophobic	% Polar
75.90	24.10
According to VolSite

Ligand :

HET Code:	GG5
Formula:	C14H10FN3
Molecular weight:	239.248 g/mol
DrugBank ID:	DB07829
Buried Surface Area:	77.97 %
Polar Surface area:	41.57 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
90.9738	89.7796	11.6079

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
C15	CB	PRO- 191	3.67	0	Hydrophobic	false
C13	CB	GLU- 192	4.45	0	Hydrophobic	false
C6	CB	GLU- 192	3.89	0	Hydrophobic	false
C6	CD1	LEU- 195	4.01	0	Hydrophobic	false
C16	CD1	LEU- 195	3.23	0	Hydrophobic	false
C6	CB	TRP- 197	4.19	0	Hydrophobic	false
C15	CD1	LEU- 232	4.39	0	Hydrophobic	false
F19	CD1	LEU- 232	4.42	0	Hydrophobic	false
F19	CD2	LEU- 236	3.95	0	Hydrophobic	false
F19	CG	PRO- 242	3.35	0	Hydrophobic	false
C18	CD2	LEU- 246	3.55	0	Hydrophobic	false
C6	CG1	ILE- 250	4.45	0	Hydrophobic	false
C17	CD1	ILE- 250	3.65	0	Hydrophobic	false
F19	CD1	ILE- 259	3.69	0	Hydrophobic	false
N11	O	LEU- 291	2.66	155.62	H-Bond (Ligand Donor)	false
C16	CD2	LEU- 291	4.43	0	Hydrophobic	false
C15	CD1	LEU- 291	3.82	0	Hydrophobic	false
N9	N	SER- 293	3.17	162.91	H-Bond (Protein Donor)	false