scPDB - 3iw8 entry

Protein Data Bank Entry:

PDB ID : 3iw8

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-09-02

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:	27.813
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.419	1316.250

% Hydrophobic	% Polar
56.41	43.59
According to VolSite

Ligand :

HET Code:	HIZ
Formula:	C19H19ClFN4O2S
Molecular weight:	421.896 g/mol
DrugBank ID:	-
Buried Surface Area:	63.93 %
Polar Surface area:	119.13 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
20.1083	4.10986	18.6364

Binding mode :

What is Poseview ?

2D View
3D View

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
CAN	CG2	VAL- 38	4.01	0	Hydrophobic	false
CAO	CG2	VAL- 38	3.6	0	Hydrophobic	false
CAI	CB	ALA- 51	4.23	0	Hydrophobic	false
CAN	CB	ALA- 51	4.17	0	Hydrophobic	false
CAH	CD	LYS- 53	4.19	0	Hydrophobic	false
CAO	CD	LYS- 53	4.21	0	Hydrophobic	false
CAI	CB	LYS- 53	3.58	0	Hydrophobic	false
CAV	CB	LYS- 53	3.89	0	Hydrophobic	false
NAQ	OE2	GLU- 71	3.26	156.3	H-Bond (Ligand Donor)	false
CAJ	CD2	LEU- 74	3.3	0	Hydrophobic	false
CAF	CD1	LEU- 75	3.91	0	Hydrophobic	false
CLAD	CG1	VAL- 83	3.59	0	Hydrophobic	false
CAM	CG2	ILE- 84	3.58	0	Hydrophobic	false
SAT	CD1	ILE- 84	4.22	0	Hydrophobic	false
CLAD	CG2	ILE- 84	4.01	0	Hydrophobic	false
CAF	CD1	ILE- 84	3.9	0	Hydrophobic	false
CAE	CD2	LEU- 86	4.27	0	Hydrophobic	false
CAG	CB	LEU- 104	3.59	0	Hydrophobic	false
CAE	CB	THR- 106	3.79	0	Hydrophobic	false
CAH	CG2	THR- 106	4.15	0	Hydrophobic	false
CAI	CG2	THR- 106	3.53	0	Hydrophobic	false
CAV	CG2	THR- 106	3.81	0	Hydrophobic	false
CLAD	CD1	ILE- 141	4.08	0	Hydrophobic	false
FAC	CG2	ILE- 146	4.44	0	Hydrophobic	false
CLAD	CG2	ILE- 166	4.16	0	Hydrophobic	false
SAT	CB	LEU- 167	4.14	0	Hydrophobic	false
CAM	CB	ASP- 168	3.67	0	Hydrophobic	false
CAJ	CB	ASP- 168	3.53	0	Hydrophobic	false
CAO	CE1	PHE- 169	4.11	0	Hydrophobic	false