scPDB - 3g0e entry

Protein Data Bank Entry:

PDB ID : 3g0e

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2009-01-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mast/stem cell growth factor receptor Kit
ID:	KIT_HUMAN
AC:	P10721
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	15.178
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.015	421.875

% Hydrophobic	% Polar
56.00	44.00
According to VolSite

Ligand :

HET Code:	B49
Formula:	C22H28FN4O2
Molecular weight:	399.482 g/mol
DrugBank ID:	DB01268
Buried Surface Area:	63.14 %
Polar Surface area:	78.43 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
34.1655	-3.62773	-78.3083

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
C4	CD2	LEU- 595	4.48	0	Hydrophobic	false
C3	CB	LEU- 595	4.01	0	Hydrophobic	false
C5	CG1	VAL- 603	4.19	0	Hydrophobic	false
C7	CG1	VAL- 603	3.93	0	Hydrophobic	false
F29	CG2	VAL- 603	3.5	0	Hydrophobic	false
C6	CB	ALA- 621	4	0	Hydrophobic	false
C5	CD	LYS- 623	4.45	0	Hydrophobic	false
C6	CG1	VAL- 654	3.93	0	Hydrophobic	false
N24	O	GLU- 671	2.98	175.52	H-Bond (Ligand Donor)	false
C4	CZ	TYR- 672	3.88	0	Hydrophobic	false
O27	N	CYS- 673	2.74	177.41	H-Bond (Protein Donor)	false
C6	CD1	LEU- 799	4.48	0	Hydrophobic	false
C17	CD1	LEU- 799	3.64	0	Hydrophobic	false
C5	SG	CYS- 809	3.48	0	Hydrophobic	false
C7	SG	CYS- 809	3.92	0	Hydrophobic	false
C15	SG	CYS- 809	3.48	0	Hydrophobic	false
C3	CZ	PHE- 811	4.09	0	Hydrophobic	false
F29	CD1	PHE- 811	3.95	0	Hydrophobic	false
C7	CB	ALA- 814	4.42	0	Hydrophobic	false
F29	CB	ALA- 814	3.74	0	Hydrophobic	false