scPDB - 1wua entry

Protein Data Bank Entry:

PDB ID : 1wua

Resolution :1.450 Å

Experimental Method : X-ray

Deposition Date : 2004-12-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Actin, alpha skeletal muscle
ID:	ACTS_RABIT
AC:	P68135
Organism:	Oryctolagus cuniculus
Reign:	Eukaryota
TaxID:	9986
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	14.791
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.506	543.375

% Hydrophobic	% Polar
46.58	53.42
According to VolSite

Ligand :

HET Code:	AP8
Formula:	C59H103N3O14
Molecular weight:	1078.461 g/mol
DrugBank ID:	DB04629
Buried Surface Area:	33.09 %
Polar Surface area:	202.53 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	4
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	2
Rule of Five Violation:	2
Rotatable Bonds:	25

Mass center Coordinates

X	Y	Z
-7.23082	4.89195	19.4766

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
C39	CB	TYR- 143	4.34	0	Hydrophobic	false
C26	CG	TYR- 143	3.83	0	Hydrophobic	false
C40	CD1	TYR- 143	3.76	0	Hydrophobic	false
C28	CZ	TYR- 143	3.8	0	Hydrophobic	false
C41	CZ	TYR- 143	3.78	0	Hydrophobic	false
C36	CB	SER- 145	4.43	0	Hydrophobic	false
C39	CG2	THR- 148	3.85	0	Hydrophobic	false
C28	CG2	THR- 148	4.33	0	Hydrophobic	false
C41	CG2	THR- 148	4.33	0	Hydrophobic	false
C32	CZ	TYR- 169	4.22	0	Hydrophobic	false
C36	CG	PRO- 332	4	0	Hydrophobic	false
O4	OE2	GLU- 334	3.19	156.86	H-Bond (Ligand Donor)	false
O4	OE1	GLU- 334	2.87	136.47	H-Bond (Ligand Donor)	false
C25	CG2	ILE- 345	4.11	0	Hydrophobic	false
C40	CG2	ILE- 345	3.78	0	Hydrophobic	false
C40	CD1	LEU- 346	4.16	0	Hydrophobic	false
C28	CD1	LEU- 346	4.41	0	Hydrophobic	false
C46	CD1	LEU- 349	3.99	0	Hydrophobic	false
C29	CD1	LEU- 349	4.44	0	Hydrophobic	false
C27	CD1	LEU- 349	3.88	0	Hydrophobic	false
C46	CB	THR- 351	3.98	0	Hydrophobic	false
C46	CB	PHE- 352	4.03	0	Hydrophobic	false
C46	SD	MET- 355	3.67	0	Hydrophobic	false
C42	SD	MET- 355	3.82	0	Hydrophobic	false
O5	O	HOH- 1590	2.77	179.98	H-Bond (Protein Donor)	false