scPDB - 2vb8 entry

Protein Data Bank Entry:

PDB ID : 2vb8

Resolution :1.520 Å

Experimental Method : X-ray

Deposition Date : 2007-09-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	3-oxoacyl-[acyl-carrier-protein] synthase 1
ID:	FABB_ECOLI
AC:	P0A953
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	2.3.1.41

Chains:

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

Ligand binding site composition:

B-Factor:	11.185
Number of residues:	33
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.380	418.500

% Hydrophobic	% Polar
59.68	40.32
According to VolSite

Ligand :

HET Code:	TLM
Formula:	C11H13O2S
Molecular weight:	209.285 g/mol
DrugBank ID:	DB04302
Buried Surface Area:	73.94 %
Polar Surface area:	65.42 Å2

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

Mass center Coordinates

X	Y	Z
33.7671	40.3352	75.5963

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	CD2	PHE- 229	3.46	0	Hydrophobic	false
C10	CG	PRO- 272	3.99	0	Hydrophobic	false
C11	CB	PRO- 272	3.93	0	Hydrophobic	false
O1	NE2	HIS- 298	2.93	159.69	H-Bond (Protein Donor)	false
C9	CG2	THR- 300	3.84	0	Hydrophobic	false
O1	NE2	HIS- 333	2.88	168.27	H-Bond (Protein Donor)	false
S1	CB	PHE- 390	3.93	0	Hydrophobic	false
C11	CB	PHE- 390	3.57	0	Hydrophobic	false
C4	CE1	PHE- 392	4.39	0	Hydrophobic	false
C9	CE1	PHE- 392	4.32	0	Hydrophobic	false