scPDB - 4b1u entry

Protein Data Bank Entry:

PDB ID : 4b1u

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-07-12

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_MOUSE
AC:	P68134
Organism:	Mus musculus
Reign:	Eukaryota
TaxID:	10090
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	29.040
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	ATP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.342	506.250

% Hydrophobic	% Polar
53.33	46.67
According to VolSite

Ligand :

HET Code:	LAB
Formula:	C20H29NO5S
Molecular weight:	395.513 g/mol
DrugBank ID:	DB08080
Buried Surface Area:	66.78 %
Polar Surface area:	110.16 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	3
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
17.6008	-22.7294	16.8106

Binding mode :

What is Poseview ?

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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	CD2	LEU- 16	4.43	0	Hydrophobic	false
C13	CD2	LEU- 16	4.04	0	Hydrophobic	false
C12	CB	PRO- 32	4.13	0	Hydrophobic	false
C10	CB	PRO- 32	4.03	0	Hydrophobic	false
C6	CG	PRO- 32	3.55	0	Hydrophobic	false
C7	CD1	ILE- 34	4.16	0	Hydrophobic	false
C10	CG2	ILE- 34	3.64	0	Hydrophobic	false
C20	CG	GLN- 59	4.02	0	Hydrophobic	false
C7	CG	GLN- 59	4.02	0	Hydrophobic	false
O3	OH	TYR- 69	2.87	171.99	H-Bond (Protein Donor)	false
C9	CZ	TYR- 69	4.43	0	Hydrophobic	false
C10	CE2	TYR- 69	3.77	0	Hydrophobic	false
N1	OD1	ASP- 157	2.58	160.79	H-Bond (Ligand Donor)	false
N1	OD2	ASP- 157	3.25	136.41	H-Bond (Ligand Donor)	false
C17	CG	ARG- 183	4.17	0	Hydrophobic	false
O5	OG1	THR- 186	2.59	172.49	H-Bond (Protein Donor)	false
S1	CG2	THR- 186	4.05	0	Hydrophobic	false
S1	CD	ARG- 206	3.52	0	Hydrophobic	false
O4	OE2	GLU- 207	2.94	162.09	H-Bond (Ligand Donor)	false
C20	CG	GLU- 207	3.67	0	Hydrophobic	false
S1	CD	ARG- 210	4.15	0	Hydrophobic	false
C15	CD	ARG- 210	4.24	0	Hydrophobic	false