scPDB - 4xug entry

Protein Data Bank Entry:

PDB ID : 4xug

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2015-01-25

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
ID:	TRPA_SALTY
AC:	P00929
Organism:	Salmonella typhimurium
Reign:	Bacteria
TaxID:	99287
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	90 %
B	10 %

Ligand binding site composition:

B-Factor:	18.460
Number of residues:	43
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.545	283.500

% Hydrophobic	% Polar
75.00	25.00
According to VolSite

Ligand :

HET Code:	F9F
Formula:	C9H9F3NO7PS
Molecular weight:	363.204 g/mol
DrugBank ID:	DB07748
Buried Surface Area:	79.77 %
Polar Surface area:	146.01 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-41.813	-3.18586	13.6939

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
F11	CB	PRO- 18	3.45	0	Hydrophobic	false
C2	CB	ALA- 59	4.17	0	Hydrophobic	false
F11	CB	ALA- 59	3.64	0	Hydrophobic	false
C3	CD2	LEU- 100	3.68	0	Hydrophobic	false
F9F	CD2	LEU- 127	3.48	0	Hydrophobic	false
C5	CD1	LEU- 127	3.66	0	Hydrophobic	false
C1	CB	ALA- 129	4.36	0	Hydrophobic	false
F9F	CB	ALA- 129	3.6	0	Hydrophobic	false
C6	CD1	ILE- 153	4	0	Hydrophobic	false
F10	CD1	ILE- 153	3.3	0	Hydrophobic	false
O22	OH	TYR- 175	2.79	142.37	H-Bond (Protein Donor)	false
C5	CE2	TYR- 175	3.42	0	Hydrophobic	false
F10	CD2	LEU- 177	4.05	0	Hydrophobic	false
C3	CG2	THR- 183	3.59	0	Hydrophobic	false
C14	CG2	THR- 183	3.54	0	Hydrophobic	false
O20	N	GLY- 184	2.85	153.44	H-Bond (Protein Donor)	false
C14	CE1	PHE- 212	4.04	0	Hydrophobic	false
F10	CZ	PHE- 212	3.73	0	Hydrophobic	false
O20	N	GLY- 213	2.72	174.39	H-Bond (Protein Donor)	false
C15	CG2	ILE- 232	4.35	0	Hydrophobic	false
O18	N	GLY- 234	2.87	155.75	H-Bond (Protein Donor)	false
O18	N	SER- 235	3.38	144.28	H-Bond (Protein Donor)	false
O19	N	SER- 235	2.69	145.35	H-Bond (Protein Donor)	false
O19	OG	SER- 235	2.53	165.8	H-Bond (Protein Donor)	false
O18	O	HOH- 456	2.6	162.93	H-Bond (Protein Donor)	false