scPDB - 2wge entry

Protein Data Bank Entry:

PDB ID : 2wge

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2009-04-17

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:	FAB1_MYCTU
AC:	P9WQD9
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	2.3.1.41

Chains:

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

Ligand binding site composition:

B-Factor:	17.648
Number of residues:	33
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.423	364.500

% Hydrophobic	% Polar
65.74	34.26
According to VolSite

Ligand :

HET Code:	TLM
Formula:	C11H13O2S
Molecular weight:	209.285 g/mol
DrugBank ID:	DB04302
Buried Surface Area:	77.51 %
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
38.098	0.998857	-6.776

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
S1	SG	CYS- 171	4.35	0	Hydrophobic	false
C9	CD2	PHE- 237	3.65	0	Hydrophobic	false
C10	CG	PRO- 280	3.74	0	Hydrophobic	false
C11	CB	PRO- 280	4.31	0	Hydrophobic	false
C9	CG2	THR- 313	3.66	0	Hydrophobic	false
C9	CG2	THR- 315	4.21	0	Hydrophobic	false
O1	NE2	HIS- 345	2.68	160.5	H-Bond (Protein Donor)	false
S1	CB	PHE- 402	4.43	0	Hydrophobic	false
C9	CE1	PHE- 404	3.77	0	Hydrophobic	false
C11	CD1	PHE- 404	4.27	0	Hydrophobic	false
C4	CE1	PHE- 404	3.95	0	Hydrophobic	false