scPDB - 4fnz entry

Protein Data Bank Entry:

PDB ID : 4fnz

Resolution :2.600 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:	29.696
Number of residues:	39
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.272	502.875

% Hydrophobic	% Polar
60.40	39.60
According to VolSite

Ligand :

HET Code:	NZF
Formula:	C27H30F3N5O5
Molecular weight:	561.553 g/mol
DrugBank ID:	-
Buried Surface Area:	60.16 %
Polar Surface area:	107.07 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
19.3526	13.0809	62.4795

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
C18	CB	LEU- 1122	4.39	0	Hydrophobic	false
C13	CD2	LEU- 1122	4.48	0	Hydrophobic	false
C11	CD1	LEU- 1122	4	0	Hydrophobic	false
C3	CG2	VAL- 1130	4.12	0	Hydrophobic	false
C2	CG2	VAL- 1130	3.88	0	Hydrophobic	false
C8	CB	ALA- 1148	3.63	0	Hydrophobic	false
O4	NZ	LYS- 1150	2.96	157.49	H-Bond (Protein Donor)	false
C21	CD1	ILE- 1171	3.84	0	Hydrophobic	false
C27	CG1	ILE- 1171	3.86	0	Hydrophobic	false
C23	CG2	ILE- 1171	3.55	0	Hydrophobic	false
F3	CE2	PHE- 1174	3.67	0	Hydrophobic	false
C24	CG2	ILE- 1179	3.95	0	Hydrophobic	false
F2	CG2	ILE- 1179	3.4	0	Hydrophobic	false
C22	CG1	VAL- 1180	4.3	0	Hydrophobic	false
C23	CB	VAL- 1180	3.71	0	Hydrophobic	false
C8	CD1	LEU- 1196	4.27	0	Hydrophobic	false
C22	CD2	LEU- 1196	4.29	0	Hydrophobic	false
C3	CD1	LEU- 1196	3.75	0	Hydrophobic	false
N4	O	MET- 1199	2.87	153.25	H-Bond (Ligand Donor)	false
N2	N	MET- 1199	3.07	151.88	H-Bond (Protein Donor)	false
C17	CB	ASP- 1203	4.25	0	Hydrophobic	false
C8	CD1	LEU- 1256	3.8	0	Hydrophobic	false
F2	CB	ILE- 1268	3.52	0	Hydrophobic	false
F1	CG2	ILE- 1268	3.41	0	Hydrophobic	false
N5	O	GLY- 1269	2.51	152.14	H-Bond (Ligand Donor)	false
C5	CB	ASP- 1270	4.39	0	Hydrophobic	false
F1	CD1	PHE- 1271	3.92	0	Hydrophobic	false
F3	CE1	PHE- 1271	3.44	0	Hydrophobic	false