scPDB - 4fny entry

Protein Data Bank Entry:

PDB ID : 4fny

Resolution :2.450 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:	28.401
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.461	648.000

% Hydrophobic	% Polar
65.63	34.38
According to VolSite

Ligand :

HET Code:	I3K
Formula:	C24H18ClN3O4
Molecular weight:	447.870 g/mol
DrugBank ID:	-
Buried Surface Area:	62.95 %
Polar Surface area:	78.64 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	5
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
6.8035	13.5232	40.1344

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
C19	CD2	LEU- 1122	4.44	0	Hydrophobic	false
C17	CB	LEU- 1122	4.21	0	Hydrophobic	false
C13	CD1	LEU- 1122	3.88	0	Hydrophobic	false
C15	CG1	VAL- 1130	4.43	0	Hydrophobic	false
C11	CG1	VAL- 1130	4.41	0	Hydrophobic	false
C24	CG2	VAL- 1130	3.78	0	Hydrophobic	false
C10	CB	ALA- 1148	3.74	0	Hydrophobic	false
C23	CG	LYS- 1150	4.22	0	Hydrophobic	false
N25	OE2	GLU- 1167	2.97	132.5	H-Bond (Ligand Donor)	false
C26	CG1	ILE- 1171	3.41	0	Hydrophobic	false
C31	CD1	ILE- 1171	3.33	0	Hydrophobic	false
CL3	CE2	PHE- 1174	3.98	0	Hydrophobic	false
C28	CG2	ILE- 1179	4.07	0	Hydrophobic	false
CL3	CG2	ILE- 1179	4.11	0	Hydrophobic	false
C10	CD1	LEU- 1196	4.23	0	Hydrophobic	false
C23	CD1	LEU- 1196	3.46	0	Hydrophobic	false
C14	CD1	LEU- 1198	4.02	0	Hydrophobic	false
C14	CB	MET- 1199	4.22	0	Hydrophobic	false
N8	N	MET- 1199	3.1	160.38	H-Bond (Protein Donor)	false
CL3	CD2	LEU- 1240	4.02	0	Hydrophobic	false
CL3	CE2	PHE- 1245	3.97	0	Hydrophobic	false
C11	CD1	LEU- 1256	3.68	0	Hydrophobic	false
C22	CD1	LEU- 1256	3.92	0	Hydrophobic	false
C15	CD2	LEU- 1256	3.9	0	Hydrophobic	false
CL3	CG2	ILE- 1268	4.19	0	Hydrophobic	false
N3	N	ASP- 1270	3.15	151.83	H-Bond (Protein Donor)	false
C31	CB	ASP- 1270	3.63	0	Hydrophobic	false
C17	CE1	PHE- 1271	3.56	0	Hydrophobic	false