scPDB - 3m6g entry

Protein Data Bank Entry:

PDB ID : 3m6g

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2010-03-15

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	36 %
B	64 %

Ligand binding site composition:

B-Factor:	14.533
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.820	864.000

% Hydrophobic	% Polar
37.50	62.50
According to VolSite

Ligand :

HET Code:	LO3
Formula:	C42H70O12
Molecular weight:	766.998 g/mol
DrugBank ID:	-
Buried Surface Area:	47.67 %
Polar Surface area:	143.9 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	2
Rings:	4
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-7.51652	-36.6305	-28.8824

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
C9	CB	ASP- 25	4	0	Hydrophobic	false
C33	CB	ASP- 25	4.31	0	Hydrophobic	false
C41	CZ	TYR- 133	4.32	0	Hydrophobic	false
C24	CG	TYR- 143	3.84	0	Hydrophobic	false
C40	CD2	TYR- 143	3.68	0	Hydrophobic	false
C28	CZ	TYR- 143	4.02	0	Hydrophobic	false
O3	O	ALA- 144	2.86	139.58	H-Bond (Ligand Donor)	false
C34	CG	ARG- 147	4.2	0	Hydrophobic	false
C27	CG2	THR- 148	4.39	0	Hydrophobic	false
C39	CG2	THR- 148	4.34	0	Hydrophobic	false
C12	CB	SER- 344	4.01	0	Hydrophobic	false
C23	CG2	ILE- 345	4.47	0	Hydrophobic	false
C32	CD1	ILE- 345	4.13	0	Hydrophobic	false
C36	CG1	ILE- 345	4.2	0	Hydrophobic	false
C40	CG2	ILE- 345	4	0	Hydrophobic	false
C12	CG1	ILE- 345	3.8	0	Hydrophobic	false
C40	CD1	LEU- 346	4.04	0	Hydrophobic	false
C41	CD1	LEU- 346	4.4	0	Hydrophobic	false
C31	CD1	LEU- 346	3.65	0	Hydrophobic	false
C35	CB	SER- 348	3.5	0	Hydrophobic	false
C18	CD2	LEU- 349	4.42	0	Hydrophobic	false
C37	CD2	LEU- 349	3.82	0	Hydrophobic	false
C40	CD1	LEU- 349	3.97	0	Hydrophobic	false
C42	CD1	LEU- 349	3.95	0	Hydrophobic	false
C42	CB	THR- 351	4.17	0	Hydrophobic	false
C30	SD	MET- 355	3.74	0	Hydrophobic	false
C41	CE	MET- 355	3.24	0	Hydrophobic	false