scPDB - 4dli entry

Protein Data Bank Entry:

PDB ID : 4dli

Resolution :1.910 Å

Experimental Method : X-ray

Deposition Date : 2012-02-06

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:	26.589
Number of residues:	27
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.486	307.125

% Hydrophobic	% Polar
71.43	28.57
According to VolSite

Ligand :

HET Code:	IRG
Formula:	C17H16N4
Molecular weight:	276.336 g/mol
DrugBank ID:	-
Buried Surface Area:	65.86 %
Polar Surface area:	63.83 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
24.1411	-16.8186	-9.91314

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
CAK	CB	PRO- 191	4.14	0	Hydrophobic	false
CAU	CB	GLU- 192	3.74	0	Hydrophobic	false
CAC	CB	LEU- 195	3.99	0	Hydrophobic	false
CAJ	CD1	LEU- 195	3.42	0	Hydrophobic	false
DuAr	DuAr	TRP- 197	3.65	0	Aromatic Face/Face	false
CAE	CB	TRP- 197	3.89	0	Hydrophobic	false
CAP	CB	TRP- 197	3.72	0	Hydrophobic	false
CAH	CD1	LEU- 246	3.48	0	Hydrophobic	false
CAJ	CD2	LEU- 246	4.33	0	Hydrophobic	false
CAO	CB	LYS- 249	4.14	0	Hydrophobic	false
CAJ	CD1	ILE- 250	4.28	0	Hydrophobic	false
CAF	CG2	ILE- 250	3.88	0	Hydrophobic	false
CAP	CG2	ILE- 250	3.82	0	Hydrophobic	false
CAB	CB	SER- 252	3.52	0	Hydrophobic	false
CAC	CB	ALA- 255	3.66	0	Hydrophobic	false
CAK	CD1	LEU- 291	3.77	0	Hydrophobic	false
NAA	OD1	ASP- 294	2.96	172.93	H-Bond (Ligand Donor)	false
N3	O	HOH- 501	2.95	180	H-Bond (Protein Donor)	false
NAN	O	HOH- 537	2.83	140.69	H-Bond (Ligand Donor)	false