scPDB - 2of2 entry

Protein Data Bank Entry:

PDB ID : 2of2

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2007-01-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tyrosine-protein kinase Lck
ID:	LCK_HUMAN
AC:	P06239
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.10.2

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	14.812
Number of residues:	27
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.183	499.500

% Hydrophobic	% Polar
59.46	40.54
According to VolSite

Ligand :

HET Code:	547
Formula:	C25H28N4O
Molecular weight:	400.516 g/mol
DrugBank ID:	DB07146
Buried Surface Area:	49.25 %
Polar Surface area:	59.16 Å2

Number of
H-Bond Acceptors:	2
H-Bond Donors:	3
Rings:	5
Aromatic rings:	4
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
25.9416	38.7035	84.261

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
C4	CD1	LEU- 251	4.01	0	Hydrophobic	false
C23	CD1	LEU- 251	3.74	0	Hydrophobic	false
C24	CD2	LEU- 251	4.35	0	Hydrophobic	false
C27	CD2	LEU- 251	4.22	0	Hydrophobic	false
C28	CB	LEU- 251	3.72	0	Hydrophobic	false
C17	CB	LEU- 251	3.66	0	Hydrophobic	false
C16	CB	VAL- 259	4.28	0	Hydrophobic	false
C17	CG1	VAL- 259	3.81	0	Hydrophobic	false
C6	CB	ALA- 271	3.67	0	Hydrophobic	false
N2	N	MET- 319	3.13	160.84	H-Bond (Protein Donor)	false
C14	CB	SER- 323	4.39	0	Hydrophobic	false
C13	CD2	LEU- 371	4	0	Hydrophobic	false
C35	CD1	LEU- 371	4.23	0	Hydrophobic	false
C6	CD1	LEU- 371	3.37	0	Hydrophobic	false
N44	OD2	ASP- 382	3.86	0	Ionic (Ligand Cationic)	false