scPDB - 3ukr entry

Protein Data Bank Entry:

PDB ID : 3ukr

Resolution :2.480 Å

Experimental Method : X-ray

Deposition Date : 2011-11-09

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	Actin-related protein 2
ID:	ARP3_BOVIN	ARP2_BOVIN
AC:	P61157	A7MB62
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	44 %
B	56 %

Ligand binding site composition:

B-Factor:	38.350
Number of residues:	26
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.040	394.875

% Hydrophobic	% Polar
62.39	37.61
According to VolSite

Ligand :

HET Code:	CKH
Formula:	C18H17FN2O
Molecular weight:	296.339 g/mol
DrugBank ID:	-
Buried Surface Area:	70.92 %
Polar Surface area:	44.89 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	2
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
0.596045	15.7437	39.4659

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
CAQ	CG	LEU- 117	3.98	0	Hydrophobic	false
CAJ	CG	LEU- 117	4.45	0	Hydrophobic	false
CAK	CB	LEU- 117	4.43	0	Hydrophobic	false
CAU	CG2	THR- 119	3.74	0	Hydrophobic	false
CAC	CB	SER- 188	3.76	0	Hydrophobic	false
OAR	N	ALA- 203	2.72	156.48	H-Bond (Protein Donor)	false
CAA	CB	ASP- 209	4.22	0	Hydrophobic	false
CAA	CG2	THR- 212	3.8	0	Hydrophobic	false
FAV	CD1	LEU- 246	3.39	0	Hydrophobic	false
CAC	CD1	LEU- 246	3.64	0	Hydrophobic	false
CAM	CB	LEU- 246	3.9	0	Hydrophobic	false
CAB	CD1	LEU- 246	4.06	0	Hydrophobic	false
CAL	CG	PRO- 247	3.34	0	Hydrophobic	false
CAQ	CD	ARG- 250	3.51	0	Hydrophobic	false
FAV	CB	ARG- 250	3.71	0	Hydrophobic	false
CAT	CD	ARG- 250	4.04	0	Hydrophobic	false
FAV	CG2	ILE- 252	3.44	0	Hydrophobic	false