scPDB - 4dce entry

Protein Data Bank Entry:

PDB ID : 4dce

Resolution :2.030 Å

Experimental Method : X-ray

Deposition Date : 2012-01-17

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:	29.843
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.180	486.000

% Hydrophobic	% Polar
63.19	36.81
According to VolSite

Ligand :

HET Code:	0JF
Formula:	C27H33N5O4
Molecular weight:	491.582 g/mol
DrugBank ID:	-
Buried Surface Area:	59.46 %
Polar Surface area:	97.84 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
6.65186	17.6723	41.1477

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
C1	CD1	LEU- 1122	4.17	0	Hydrophobic	false
C2	CD2	LEU- 1122	4.03	0	Hydrophobic	false
C19	CG2	VAL- 1130	3.92	0	Hydrophobic	false
C18	CG2	VAL- 1130	3.82	0	Hydrophobic	false
C14	CB	ALA- 1148	3.72	0	Hydrophobic	false
O1	NZ	LYS- 1150	2.84	151.78	H-Bond (Protein Donor)	false
C11	CG2	ILE- 1171	3.66	0	Hydrophobic	false
C10	CG1	ILE- 1171	3.95	0	Hydrophobic	false
C7	CD1	ILE- 1171	3.46	0	Hydrophobic	false
C27	CD2	PHE- 1174	3.77	0	Hydrophobic	false
C27	CG2	ILE- 1179	3.64	0	Hydrophobic	false
C11	CG2	VAL- 1180	3.68	0	Hydrophobic	false
C14	CD1	LEU- 1196	4.1	0	Hydrophobic	false
C12	CD2	LEU- 1196	4.4	0	Hydrophobic	false
C19	CD1	LEU- 1196	3.79	0	Hydrophobic	false
N5	O	MET- 1199	2.68	144.69	H-Bond (Ligand Donor)	false
N1	N	MET- 1199	3.01	154.1	H-Bond (Protein Donor)	false
C14	CD1	LEU- 1256	3.63	0	Hydrophobic	false
C27	CG2	ILE- 1268	4.29	0	Hydrophobic	false
N4	O	GLY- 1269	2.77	145.13	H-Bond (Ligand Donor)	false
C21	CB	ASP- 1270	4.2	0	Hydrophobic	false
C27	CZ	PHE- 1271	4.37	0	Hydrophobic	false
C9	CE2	PHE- 1271	3.49	0	Hydrophobic	false