scPDB - 3vs0 entry

Protein Data Bank Entry:

PDB ID : 3vs0

Resolution :2.930 Å

Experimental Method : X-ray

Deposition Date : 2012-04-21

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 HCK
ID:	HCK_HUMAN
AC:	P08631
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:	74.195
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.493	1228.500

% Hydrophobic	% Polar
56.04	43.96
According to VolSite

Ligand :

HET Code:	VS0
Formula:	C24H23N5O
Molecular weight:	397.472 g/mol
DrugBank ID:	-
Buried Surface Area:	63.38 %
Polar Surface area:	85.83 Å2

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

Mass center Coordinates

X	Y	Z
-41.5686	-2.2289	-10.4309

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
C23	CB	LEU- 273	3.49	0	Hydrophobic	false
C12	CG1	VAL- 281	4.07	0	Hydrophobic	false
C23	CG1	VAL- 281	3.91	0	Hydrophobic	false
C21	CB	VAL- 281	4.44	0	Hydrophobic	false
C5	CG1	VAL- 281	3.99	0	Hydrophobic	false
C12	CB	ALA- 293	4.3	0	Hydrophobic	false
C9	CB	LYS- 295	3.87	0	Hydrophobic	false
C7	CD	LYS- 295	3.68	0	Hydrophobic	false
C2	CD2	LEU- 325	4.17	0	Hydrophobic	false
C6	CD1	LEU- 325	3.99	0	Hydrophobic	false
C3	CG1	ILE- 336	4.09	0	Hydrophobic	false
C7	CG2	ILE- 336	4.06	0	Hydrophobic	false
C9	CG2	THR- 338	3.61	0	Hydrophobic	false
N28	O	GLU- 339	3.08	170.46	H-Bond (Ligand Donor)	false
N26	N	MET- 341	2.96	165.11	H-Bond (Protein Donor)	false
C22	CB	SER- 345	3.88	0	Hydrophobic	false
C12	CD1	LEU- 393	3.55	0	Hydrophobic	false
C4	CD1	LEU- 393	3.78	0	Hydrophobic	false
C22	CD2	LEU- 393	3.9	0	Hydrophobic	false
C8	CB	ALA- 403	3.64	0	Hydrophobic	false
C15	CB	ASP- 404	3.5	0	Hydrophobic	false
C3	CD1	LEU- 407	3.68	0	Hydrophobic	false