scPDB - 3itz entry

Protein Data Bank Entry:

PDB ID : 3itz

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2009-08-28

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:	18.854
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.184	502.875

% Hydrophobic	% Polar
59.06	40.94
According to VolSite

Ligand :

HET Code:	P66
Formula:	C21H15ClF2N6O
Molecular weight:	440.833 g/mol
DrugBank ID:	-
Buried Surface Area:	75.76 %
Polar Surface area:	84.72 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
2.08884	31.7007	30.1349

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
F2	CG2	VAL- 30	3.66	0	Hydrophobic	false
CL1	CB	ALA- 51	3.94	0	Hydrophobic	false
C2	CB	ALA- 51	3.96	0	Hydrophobic	false
CL1	CB	LYS- 53	3.74	0	Hydrophobic	false
C21	CG	GLU- 71	3.72	0	Hydrophobic	false
N5	OE2	GLU- 71	3.1	138.69	H-Bond (Ligand Donor)	false
C21	CB	LEU- 74	4.05	0	Hydrophobic	false
C20	CD2	LEU- 75	4.15	0	Hydrophobic	false
C21	CG	LEU- 75	3.94	0	Hydrophobic	false
C14	CD2	LEU- 75	4.15	0	Hydrophobic	false
C15	CD1	LEU- 75	3.77	0	Hydrophobic	false
C13	CG2	ILE- 84	4.1	0	Hydrophobic	false
C16	CD1	LEU- 104	4.2	0	Hydrophobic	false
N4	OG1	THR- 106	2.9	147.04	H-Bond (Ligand Donor)	false
C17	CG2	THR- 106	3.53	0	Hydrophobic	false
F2	CD1	LEU- 108	3.99	0	Hydrophobic	false
N2	N	MET- 109	3.23	155.55	H-Bond (Protein Donor)	false
F1	CB	MET- 109	3.83	0	Hydrophobic	false
F1	CB	ALA- 157	3.21	0	Hydrophobic	false
C13	CD2	LEU- 167	4.34	0	Hydrophobic	false
C2	CD2	LEU- 167	4.31	0	Hydrophobic	false
F1	CD1	LEU- 167	3.98	0	Hydrophobic	false
O1	N	ASP- 168	2.85	160.38	H-Bond (Protein Donor)	false
C20	CE1	PHE- 169	3.45	0	Hydrophobic	false
C21	CD1	LEU- 171	3.61	0	Hydrophobic	false