scPDB - 3ule entry

Protein Data Bank Entry:

PDB ID : 3ule

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2011-11-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Actin-related protein 3
ID:	ARP3_BOVIN
AC:	P61157
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	35.430
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.237	685.125

% Hydrophobic	% Polar
48.77	51.23
According to VolSite

Ligand :

HET Code:	C69
Formula:	C17H16BrNO3S
Molecular weight:	394.283 g/mol
DrugBank ID:	-
Buried Surface Area:	65.55 %
Polar Surface area:	64.07 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
13.1212	19.3825	51.4368

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
CAU	SG	CYS- 12	3.97	0	Hydrophobic	false
CAC	CG1	ILE- 78	4.15	0	Hydrophobic	false
CAL	CG1	ILE- 78	4.3	0	Hydrophobic	false
CAL	CG	GLU- 84	4.14	0	Hydrophobic	false
CAO	CB	GLU- 84	3.7	0	Hydrophobic	false
BRA	CZ3	TRP- 86	4.36	0	Hydrophobic	false
CAL	SD	MET- 89	4.35	0	Hydrophobic	false
CAC	SD	MET- 89	3.7	0	Hydrophobic	false
CAJ	CG	MET- 89	4.18	0	Hydrophobic	false
BRA	CG	MET- 93	4.48	0	Hydrophobic	false
CAV	CG	MET- 93	3.75	0	Hydrophobic	false
CAU	SD	MET- 93	4.32	0	Hydrophobic	false
SAS	CB	LEU- 112	4.05	0	Hydrophobic	false
CAJ	CD1	LEU- 112	4	0	Hydrophobic	false
SAS	CB	GLU- 114	4.13	0	Hydrophobic	false
CAB	CG	PRO- 115	4.12	0	Hydrophobic	false
OAW	ND2	ASN- 118	3.11	126	H-Bond (Protein Donor)	false
CAR	CB	THR- 126	3.6	0	Hydrophobic	false
SAS	CG2	THR- 126	4.14	0	Hydrophobic	false
CAI	CG2	THR- 126	3.55	0	Hydrophobic	false
BRA	CD1	ILE- 129	3.64	0	Hydrophobic	false
CAR	CD1	ILE- 141	4.16	0	Hydrophobic	false
SAS	CG2	ILE- 141	4.06	0	Hydrophobic	false