scPDB - 2x2m entry

Protein Data Bank Entry:

PDB ID : 2x2m

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2010-01-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Proto-oncogene tyrosine-protein kinase receptor Ret
ID:	RET_HUMAN
AC:	P07949
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:	25.579
Number of residues:	22
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.982	384.750

% Hydrophobic	% Polar
56.14	43.86
According to VolSite

Ligand :

HET Code:	X2M
Formula:	C15H14N2O
Molecular weight:	238.284 g/mol
DrugBank ID:	DB06436
Buried Surface Area:	61.59 %
Polar Surface area:	44.89 Å2

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

Mass center Coordinates

X	Y	Z
-2.20806	10.2345	5.62717

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
CAB	CB	LEU- 730	4.1	0	Hydrophobic	false
CAA	CD2	LEU- 730	3.84	0	Hydrophobic	false
C7	CG1	VAL- 738	3.9	0	Hydrophobic	false
C8	CG2	VAL- 738	3.75	0	Hydrophobic	false
C7	CB	ALA- 756	4.43	0	Hydrophobic	false
C11	CB	ALA- 756	4.41	0	Hydrophobic	false
C10	CD	LYS- 758	3.66	0	Hydrophobic	false
C11	CG1	ILE- 788	3.97	0	Hydrophobic	false
C11	CG2	VAL- 804	3.54	0	Hydrophobic	false
N1	O	GLU- 805	2.84	163.3	H-Bond (Ligand Donor)	false
CAA	CE1	TYR- 806	3.8	0	Hydrophobic	false
O4	N	ALA- 807	2.92	176.81	H-Bond (Protein Donor)	false
C11	CD1	LEU- 881	3.53	0	Hydrophobic	false