scPDB - 1ijj entry

Protein Data Bank Entry:

PDB ID : 1ijj

Resolution :2.850 Å

Experimental Method : X-ray

Deposition Date : 2001-04-26

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:	69.337
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	ATP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.024	516.375

% Hydrophobic	% Polar
43.79	56.21
According to VolSite

Ligand :

HET Code:	LAR
Formula:	C22H31NO5S
Molecular weight:	421.550 g/mol
DrugBank ID:	DB02621
Buried Surface Area:	62.65 %
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
11.4779	37.4962	45.2389

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
C14	CD2	LEU- 16	3.92	0	Hydrophobic	false
C15	CG	LEU- 16	3.86	0	Hydrophobic	false
C12	CB	PRO- 32	3.8	0	Hydrophobic	false
C10	CD1	ILE- 34	4.43	0	Hydrophobic	false
C11	CG2	ILE- 34	3.7	0	Hydrophobic	false
O3	OH	TYR- 69	2.84	151.05	H-Bond (Protein Donor)	false
C11	CZ	TYR- 69	4.01	0	Hydrophobic	false
C12	CE2	TYR- 69	4.16	0	Hydrophobic	false
N1	OD1	ASP- 157	3.16	163.78	H-Bond (Ligand Donor)	false
C19	CG	ARG- 183	4.25	0	Hydrophobic	false
S1	CG2	THR- 186	4.08	0	Hydrophobic	false
S1	CD	ARG- 206	3.81	0	Hydrophobic	false
C19	CG	ARG- 206	3.86	0	Hydrophobic	false
O4	OE2	GLU- 207	2.82	164.42	H-Bond (Ligand Donor)	false
O4	OE1	GLU- 207	3.31	135.49	H-Bond (Ligand Donor)	false
C22	CG	GLU- 207	3.94	0	Hydrophobic	false
O4	NH1	ARG- 210	2.98	138.89	H-Bond (Protein Donor)	false
S1	CD	ARG- 210	3.32	0	Hydrophobic	false
C17	CD	ARG- 210	4.16	0	Hydrophobic	false