scPDB - 4wx2 entry

Protein Data Bank Entry:

PDB ID : 4wx2

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2014-11-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tryptophan synthase alpha chain	Tryptophan synthase beta chain
ID:	TRPA_SALTY	TRPB_SALTY
AC:	P00929	P0A2K1
Organism:	Salmonella typhimurium
Reign:	Bacteria
TaxID:	99287
EC Number:	/	4.2.1.20

Chains:

Chain Name:	Percentage of Residues within binding site
A	64 %
B	36 %

Ligand binding site composition:

B-Factor:	30.838
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.236	553.500

% Hydrophobic	% Polar
54.88	45.12
According to VolSite

Ligand :

HET Code:	F6F
Formula:	C10H9F3NO6P
Molecular weight:	327.151 g/mol
DrugBank ID:	DB07745
Buried Surface Area:	57.42 %
Polar Surface area:	120.56 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
34.9549	35.5923	23.4427

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
C6	CB	PRO- 18	4.22	0	Hydrophobic	false
F9	CG	PRO- 18	3.52	0	Hydrophobic	false
C1	CD1	ILE- 20	3.55	0	Hydrophobic	false
F10	CG	LEU- 21	3.36	0	Hydrophobic	false
C8	CD1	LEU- 21	4.06	0	Hydrophobic	false
F10	CD2	LEU- 58	3.98	0	Hydrophobic	false
F11	CD1	LEU- 58	3.81	0	Hydrophobic	false
F9	CG	LEU- 58	3.39	0	Hydrophobic	false
F9	CB	ALA- 59	3.76	0	Hydrophobic	false
C6	CB	ALA- 59	3.7	0	Hydrophobic	false
O20	OD1	ASP- 60	2.61	158.79	H-Bond (Protein Donor)	false
O20	N	GLY- 61	3.12	153.1	H-Bond (Protein Donor)	false
F11	CG	ARG- 175	3.67	0	Hydrophobic	false
C1	CB	SER- 178	4.49	0	Hydrophobic	false
F11	CB	SER- 178	3.88	0	Hydrophobic	false
C16	CZ	PHE- 212	3.81	0	Hydrophobic	false
O21	O	HOH- 526	2.66	133.1	H-Bond (Protein Donor)	false