scPDB - 3k3i entry

Protein Data Bank Entry:

PDB ID : 3k3i

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2009-10-02

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:	20.948
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.433	340.875

% Hydrophobic	% Polar
71.29	28.71
According to VolSite

Ligand :

HET Code:	I46
Formula:	C14H9F2N3
Molecular weight:	257.238 g/mol
DrugBank ID:	DB07942
Buried Surface Area:	77.14 %
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
-24.7932	15.8616	-11.7007

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	CB	PRO- 191	3.8	0	Hydrophobic	false
C1	CB	GLU- 192	4.24	0	Hydrophobic	false
C7	CB	GLU- 192	4.22	0	Hydrophobic	false
C7	CD2	LEU- 195	4.03	0	Hydrophobic	false
F19	CD2	LEU- 195	3.64	0	Hydrophobic	false
C10	CD2	LEU- 195	3.63	0	Hydrophobic	false
C4	CD2	LEU- 195	3.6	0	Hydrophobic	false
C7	CB	TRP- 197	3.96	0	Hydrophobic	false
F19	CB	TRP- 197	3.58	0	Hydrophobic	false
DuAr	DuAr	TRP- 197	3.75	0	Aromatic Face/Face	false
F18	CD1	LEU- 232	3.87	0	Hydrophobic	false
F18	CD1	LEU- 236	4.35	0	Hydrophobic	false
C4	CG	PRO- 242	3.57	0	Hydrophobic	false
C2	CD2	LEU- 246	3.85	0	Hydrophobic	false
C5	CD1	LEU- 246	4.09	0	Hydrophobic	false
C5	CB	LYS- 249	4.47	0	Hydrophobic	false
C7	CG1	ILE- 250	4.5	0	Hydrophobic	false
F19	CG2	ILE- 250	4.04	0	Hydrophobic	false
C4	CD1	ILE- 250	3.62	0	Hydrophobic	false
C4	CG1	ILE- 259	4.38	0	Hydrophobic	false
F18	CD1	ILE- 259	3.43	0	Hydrophobic	false
C1	CD1	LEU- 291	3.89	0	Hydrophobic	false
N15	N	SER- 293	3.02	165.77	H-Bond (Protein Donor)	false
N16	O	HOH- 376	2.74	138.29	H-Bond (Protein Donor)	false