scPDB - 4fob entry

Protein Data Bank Entry:

PDB ID : 4fob

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-06-20

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:	32.930
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.231	661.500

% Hydrophobic	% Polar
52.04	47.96
According to VolSite

Ligand :

HET Code:	0US
Formula:	C30H40N5O4S
Molecular weight:	566.735 g/mol
DrugBank ID:	-
Buried Surface Area:	56.2 %
Polar Surface area:	126.14 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
21.6141	9.8472	7.8036

Binding mode :

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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
C13	CB	LEU- 1122	4.09	0	Hydrophobic	false
C10	CD2	LEU- 1122	4.04	0	Hydrophobic	false
C3	CB	LEU- 1122	4.08	0	Hydrophobic	false
C7	CG1	VAL- 1130	4.23	0	Hydrophobic	false
C27	CG2	VAL- 1130	4.32	0	Hydrophobic	false
C13	CB	VAL- 1130	3.98	0	Hydrophobic	false
C6	CB	ALA- 1148	3.68	0	Hydrophobic	false
C23	CB	ALA- 1148	3.53	0	Hydrophobic	false
C22	CG2	VAL- 1180	4.33	0	Hydrophobic	false
C26	CG1	VAL- 1180	4.16	0	Hydrophobic	false
C26	CB	LEU- 1196	3.63	0	Hydrophobic	false
C22	CD1	LEU- 1196	3.64	0	Hydrophobic	false
C6	CB	MET- 1199	4.48	0	Hydrophobic	false
C23	CG	MET- 1199	3.84	0	Hydrophobic	false
O3	N	MET- 1199	2.87	152.54	H-Bond (Protein Donor)	false
C19	CB	ASP- 1203	4.3	0	Hydrophobic	false
C21	CD1	LEU- 1256	4.17	0	Hydrophobic	false
C14	CD2	LEU- 1256	3.85	0	Hydrophobic	false
C23	CD1	LEU- 1256	3.53	0	Hydrophobic	false
C30	CG	PRO- 1260	4.02	0	Hydrophobic	false
N5	O	GLY- 1269	2.97	141.31	H-Bond (Ligand Donor)	false