scPDB - 4epx entry

Protein Data Bank Entry:

PDB ID : 4epx

Resolution :1.760 Å

Experimental Method : X-ray

Deposition Date : 2012-04-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	GTPase KRas
ID:	RASK_HUMAN
AC:	P01116
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:	14.559
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.425	246.375

% Hydrophobic	% Polar
58.90	41.10
According to VolSite

Ligand :

HET Code:	0QR
Formula:	C11H10FN3O2S
Molecular weight:	267.279 g/mol
DrugBank ID:	-
Buried Surface Area:	60.5 %
Polar Surface area:	93.45 Å2

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

Mass center Coordinates

X	Y	Z
24.822	-0.235167	11.2613

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
CAO	CB	LYS- 5	3.92	0	Hydrophobic	false
NA1	O	LEU- 6	3.41	137.45	H-Bond (Ligand Donor)	false
CAO	CG2	VAL- 7	3.46	0	Hydrophobic	false
NA1	OD1	ASP- 54	3.1	159.01	H-Bond (Ligand Donor)	false
NA1	O	ASP- 54	2.66	121.66	H-Bond (Ligand Donor)	false
CAO	CB	LEU- 56	3.96	0	Hydrophobic	false
CAH	CD2	LEU- 56	3.97	0	Hydrophobic	false
CAQ	CD2	LEU- 56	4.32	0	Hydrophobic	false
CAE	CB	MET- 67	4.48	0	Hydrophobic	false
FAG	CB	MET- 67	3.98	0	Hydrophobic	false
CAD	CG	GLN- 70	3.87	0	Hydrophobic	false
CAE	CB	GLN- 70	4.33	0	Hydrophobic	false
FAG	CD2	TYR- 71	3.79	0	Hydrophobic	false
CAQ	CB	TYR- 71	3.82	0	Hydrophobic	false
CAD	CB	TYR- 71	3.65	0	Hydrophobic	false
CAQ	CG2	THR- 74	3.63	0	Hydrophobic	false