scPDB - 3kvu entry

Protein Data Bank Entry:

PDB ID : 3kvu

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2009-11-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Fluoroacetyl-CoA thioesterase
ID:	FLK_STRCT
AC:	Q1EMV2
Organism:	Streptomyces cattleya
Reign:	Bacteria
TaxID:	29303
EC Number:	3.1.2.29

Chains:

Chain Name:	Percentage of Residues within binding site
C	50 %
D	50 %

Ligand binding site composition:

B-Factor:	15.674
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.746	290.250

% Hydrophobic	% Polar
63.95	36.05
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	56.45 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
17.6183	23.7664	26.5827

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
S1P	CG2	VAL- 23	4.3	0	Hydrophobic	false
CH3	CE1	PHE- 36	4.04	0	Hydrophobic	false
S1P	CG2	VAL- 39	4.15	0	Hydrophobic	false
O	N	SER- 42	3.13	165.73	H-Bond (Protein Donor)	false
C6P	CD1	LEU- 68	4.17	0	Hydrophobic	false
S1P	CD2	LEU- 68	4.31	0	Hydrophobic	false
CH3	CD2	LEU- 68	4.21	0	Hydrophobic	false
N4P	O	GLY- 69	2.97	161.43	H-Bond (Ligand Donor)	false
C6P	CG2	THR- 70	4.18	0	Hydrophobic	false
C2P	CB	HIS- 76	4.47	0	Hydrophobic	false