scPDB - 4wsq entry

Protein Data Bank Entry:

PDB ID : 4wsq

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2014-10-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	AP2-associated protein kinase 1
ID:	AAK1_HUMAN
AC:	Q2M2I8
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.7.11.1

Chains:

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

Ligand binding site composition:

B-Factor:	37.998
Number of residues:	32
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.047	833.625

% Hydrophobic	% Polar
47.77	52.23
According to VolSite

Ligand :

HET Code:	KSA
Formula:	C27H21N3O5
Molecular weight:	467.473 g/mol
DrugBank ID:	DB02152
Buried Surface Area:	64.95 %
Polar Surface area:	94.72 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	8
Aromatic rings:	5
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
7.39286	-13.5315	-52.1645

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
C20	CD2	LEU- 52	4.09	0	Hydrophobic	false
C17	CB	LEU- 52	4.22	0	Hydrophobic	false
C21	CD1	LEU- 52	3.85	0	Hydrophobic	false
C26	CB	ALA- 53	4.37	0	Hydrophobic	false
C24	CB	ALA- 53	3.48	0	Hydrophobic	false
C25	CB	ALA- 53	4.32	0	Hydrophobic	false
C3	CG2	VAL- 60	4.12	0	Hydrophobic	false
C25	CG2	VAL- 60	3.89	0	Hydrophobic	false
C10	CG2	VAL- 60	3.82	0	Hydrophobic	false
C8	CG1	VAL- 60	4.11	0	Hydrophobic	false
C6	CB	ALA- 72	4.13	0	Hydrophobic	false
C12	CD	LYS- 74	3.61	0	Hydrophobic	false
C14	SD	MET- 126	3.72	0	Hydrophobic	false
O2	N	CYS- 129	2.85	171.8	H-Bond (Protein Donor)	false
C27	CB	GLN- 133	4.36	0	Hydrophobic	false
C18	CG	GLN- 133	4.12	0	Hydrophobic	false
C26	CG	GLU- 180	4.31	0	Hydrophobic	false
O4	O	GLU- 180	3.06	144.93	H-Bond (Ligand Donor)	false
C4	CD2	LEU- 183	4.1	0	Hydrophobic	false
C27	CD2	LEU- 183	4.1	0	Hydrophobic	false
C16	CD2	LEU- 183	4.17	0	Hydrophobic	false
C6	CD1	LEU- 183	3.5	0	Hydrophobic	false
C1	SG	CYS- 193	4.43	0	Hydrophobic	false
C14	CB	CYS- 193	3.77	0	Hydrophobic	false
C9	SG	CYS- 193	3.74	0	Hydrophobic	false
C12	CB	ASP- 194	3.51	0	Hydrophobic	false