scPDB - 1uys entry

Protein Data Bank Entry:

PDB ID : 1uys

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2004-03-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acetyl-CoA carboxylase
ID:	ACAC_YEAST
AC:	Q00955
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	53 %
C	47 %

Ligand binding site composition:

B-Factor:	37.333
Number of residues:	41
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.124	381.375

% Hydrophobic	% Polar
62.83	37.17
According to VolSite

Ligand :

HET Code:	H1L
Formula:	C15H10ClF3NO4
Molecular weight:	360.692 g/mol
DrugBank ID:	DB07870
Buried Surface Area:	78.18 %
Polar Surface area:	71.48 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
46.1472	-40.0525	58.8296

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
O1B	N	ALA- 1627	3.08	136.7	H-Bond (Protein Donor)	false
C2A	CB	ALA- 1627	4.37	0	Hydrophobic	false
C2A	CD2	LEU- 1705	3.57	0	Hydrophobic	false
O1B	N	ILE- 1735	3.48	149.14	H-Bond (Protein Donor)	false
C6	CB	ILE- 1735	4.16	0	Hydrophobic	false
CL1	CD2	TYR- 1738	3.37	0	Hydrophobic	false
C7	CB	TYR- 1738	3.31	0	Hydrophobic	false
CL1	CD2	LEU- 1756	4.2	0	Hydrophobic	false
F2	CD2	TRP- 1924	4.4	0	Hydrophobic	false
F3	CB	TRP- 1924	3.22	0	Hydrophobic	false
F1	CE3	TRP- 1924	3.28	0	Hydrophobic	false
F2	CB	ALA- 1929	3.97	0	Hydrophobic	false
F3	CB	ALA- 1929	4.48	0	Hydrophobic	false
F3	CB	PHE- 1956	4.36	0	Hydrophobic	false
F3	CG1	VAL- 1967	3.82	0	Hydrophobic	false
C13	CG1	VAL- 1967	3.8	0	Hydrophobic	false
CL1	CD1	LEU- 1968	3.33	0	Hydrophobic	false
F2	CD1	ILE- 1974	3.47	0	Hydrophobic	false
C3	CG2	VAL- 2001	4.35	0	Hydrophobic	false
C6	CB	VAL- 2001	4.24	0	Hydrophobic	false
C2A	CG2	VAL- 2001	3.27	0	Hydrophobic	false
F1	CG2	VAL- 2002	3.25	0	Hydrophobic	false
C11	CG1	VAL- 2002	3.88	0	Hydrophobic	false