scPDB - 3vs6 entry

Protein Data Bank Entry:

PDB ID : 3vs6

Resolution :2.370 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:	57.176
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.551	610.875

% Hydrophobic	% Polar
64.64	35.36
According to VolSite

Ligand :

HET Code:	VSH
Formula:	C20H26N6O3
Molecular weight:	398.459 g/mol
DrugBank ID:	-
Buried Surface Area:	71.2 %
Polar Surface area:	117.18 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-3.9399	-0.322	73.3931

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
C14	CB	LEU- 273	3.71	0	Hydrophobic	false
C5	CG1	VAL- 281	4.23	0	Hydrophobic	false
C3	CG1	VAL- 281	4.14	0	Hydrophobic	false
C14	CG1	VAL- 281	3.75	0	Hydrophobic	false
C18	CB	ALA- 293	3.82	0	Hydrophobic	false
C3	CB	ALA- 293	4.25	0	Hydrophobic	false
C5	CB	ALA- 293	4.27	0	Hydrophobic	false
C2	CD	LYS- 295	4.48	0	Hydrophobic	false
C8	CD	LYS- 295	4.19	0	Hydrophobic	false
C18	CB	LYS- 295	3.81	0	Hydrophobic	false
C17	SD	MET- 314	4.37	0	Hydrophobic	false
C16	SD	MET- 314	3.81	0	Hydrophobic	false
C15	CG1	VAL- 323	3.9	0	Hydrophobic	false
C16	CD1	LEU- 325	4.15	0	Hydrophobic	false
C15	CD1	LEU- 325	4.41	0	Hydrophobic	false
C16	CG2	ILE- 336	4.15	0	Hydrophobic	false
C18	CG2	ILE- 336	4.49	0	Hydrophobic	false
C15	CG2	THR- 338	4.13	0	Hydrophobic	false
C8	CG2	THR- 338	3.98	0	Hydrophobic	false
C18	CG2	THR- 338	3.71	0	Hydrophobic	false
N25	O	GLU- 339	3.18	175.14	H-Bond (Ligand Donor)	false
N22	N	MET- 341	2.92	170.22	H-Bond (Protein Donor)	false
C13	CB	SER- 345	3.94	0	Hydrophobic	false
C13	CD2	LEU- 393	4.18	0	Hydrophobic	false
C5	CD1	LEU- 393	3.87	0	Hydrophobic	false
C1	CD1	LEU- 393	3.81	0	Hydrophobic	false
C2	CB	ALA- 403	3.74	0	Hydrophobic	false
O27	N	ASP- 404	2.62	161.15	H-Bond (Protein Donor)	false
C17	CE1	PHE- 405	4.28	0	Hydrophobic	false
C15	CZ	PHE- 405	3.93	0	Hydrophobic	false
C16	CD1	LEU- 407	4.46	0	Hydrophobic	false