scPDB - 3iw7 entry

Protein Data Bank Entry:

PDB ID : 3iw7

Resolution :2.400 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:	29.380
Number of residues:	30
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.422	381.375

% Hydrophobic	% Polar
69.03	30.97
According to VolSite

Ligand :

HET Code:	IPK
Formula:	C26H26N4OS
Molecular weight:	442.576 g/mol
DrugBank ID:	-
Buried Surface Area:	61.92 %
Polar Surface area:	87.18 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
20.5476	1.17143	-23.1415

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
CAG	CG1	VAL- 38	4.4	0	Hydrophobic	false
CAS	CG2	VAL- 38	3.75	0	Hydrophobic	false
CBE	CG1	VAL- 38	4.11	0	Hydrophobic	false
CAG	CB	ALA- 51	4.06	0	Hydrophobic	false
CAO	CB	ALA- 51	3.93	0	Hydrophobic	false
CAG	CB	LYS- 53	3.6	0	Hydrophobic	false
CAC	CD1	LEU- 75	3.92	0	Hydrophobic	false
CAC	CG1	ILE- 84	4.46	0	Hydrophobic	false
CAO	CD1	ILE- 84	4.28	0	Hydrophobic	false
CAB	CB	LEU- 104	4.04	0	Hydrophobic	false
CAO	CG2	THR- 106	3.83	0	Hydrophobic	false
CAD	CG2	THR- 106	3.49	0	Hydrophobic	false
CAK	CD1	LEU- 108	4.05	0	Hydrophobic	false
OAA	N	MET- 109	2.69	146.62	H-Bond (Protein Donor)	false
OAA	N	GLY- 110	3.07	160.53	H-Bond (Protein Donor)	false
CAH	CB	ASP- 112	4.42	0	Hydrophobic	false
CAN	CD1	LEU- 167	4.3	0	Hydrophobic	false
CAO	CD2	LEU- 167	4.35	0	Hydrophobic	false
CAN	CD2	LEU- 171	3.81	0	Hydrophobic	false
SAW	CD1	LEU- 171	3.89	0	Hydrophobic	false
CAY	CD1	LEU- 171	3.66	0	Hydrophobic	false