scPDB - 3aox entry

Protein Data Bank Entry:

PDB ID : 3aox

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2010-10-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	ALK tyrosine kinase receptor
ID:	ALK_HUMAN
AC:	Q9UM73
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:	28.917
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.443	462.375

% Hydrophobic	% Polar
64.23	35.77
According to VolSite

Ligand :

HET Code:	EMH
Formula:	C30H35N4O2
Molecular weight:	483.624 g/mol
DrugBank ID:	DB11363
Buried Surface Area:	45.24 %
Polar Surface area:	73.56 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	6
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
-23.601	9.07839	-7.24242

Binding mode :

What is Poseview ?

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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
C21	CB	LEU- 1122	4.03	0	Hydrophobic	false
C12	CB	LEU- 1122	4.11	0	Hydrophobic	false
C29	CB	LEU- 1122	4.46	0	Hydrophobic	false
C11	CD2	LEU- 1122	3.91	0	Hydrophobic	false
C24	CD2	LEU- 1122	3.75	0	Hydrophobic	false
C13	CD1	LEU- 1122	3.68	0	Hydrophobic	false
C21	CB	VAL- 1130	4.01	0	Hydrophobic	false
C2	CG1	VAL- 1130	4.45	0	Hydrophobic	false
C4	CB	ALA- 1148	3.48	0	Hydrophobic	false
C6	CG1	VAL- 1180	3.87	0	Hydrophobic	false
C5	CD1	LEU- 1196	3.96	0	Hydrophobic	false
C6	CB	LEU- 1196	3.79	0	Hydrophobic	false
C13	CD1	LEU- 1198	4.19	0	Hydrophobic	false
C24	CD1	LEU- 1198	3.87	0	Hydrophobic	false
C4	CG	MET- 1199	4.2	0	Hydrophobic	false
O20	N	MET- 1199	2.73	165.1	H-Bond (Protein Donor)	false
C24	CB	ALA- 1200	4.27	0	Hydrophobic	false
C22	CB	ASP- 1203	4.37	0	Hydrophobic	false
C22	CD2	LEU- 1256	3.68	0	Hydrophobic	false
C3	CD1	LEU- 1256	3.6	0	Hydrophobic	false