scPDB - 1fuy entry

Protein Data Bank Entry:

PDB ID : 1fuy

Resolution :2.250 Å

Experimental Method : X-ray

Deposition Date : 2000-09-18

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	100 %

Ligand binding site composition:

B-Factor:	43.041
Number of residues:	30
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.582	243.000

% Hydrophobic	% Polar
81.94	18.06
According to VolSite

Ligand :

HET Code:	FIP
Formula:	C11H11FNO4P
Molecular weight:	271.182 g/mol
DrugBank ID:	DB07773
Buried Surface Area:	75.78 %
Polar Surface area:	98.02 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
50.0242	27.3385	13.3184

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
C3P	CD2	PHE- 22	3.96	0	Hydrophobic	false
C6	CB	ALA- 59	3.86	0	Hydrophobic	false
N1	OD1	ASP- 60	2.75	123.23	H-Bond (Ligand Donor)	false
C1P	CD1	ILE- 64	4.48	0	Hydrophobic	false
C8	CG	LEU- 100	3.82	0	Hydrophobic	false
C7	CD1	LEU- 100	3.91	0	Hydrophobic	false
C5	CD2	LEU- 100	3.9	0	Hydrophobic	false
C6	CB	ALA- 129	3.91	0	Hydrophobic	false
C5	CD1	ILE- 153	4.44	0	Hydrophobic	false
F	CG1	ILE- 153	4.35	0	Hydrophobic	false
C3P	CE2	TYR- 175	4.43	0	Hydrophobic	false
C2P	CZ	TYR- 175	4.22	0	Hydrophobic	false
C1P	CG2	THR- 183	3.36	0	Hydrophobic	false
C9	CG2	THR- 183	3.38	0	Hydrophobic	false
OP1	N	GLY- 184	3.49	120.45	H-Bond (Protein Donor)	false
OP3	N	GLY- 184	2.91	179.02	H-Bond (Protein Donor)	false
F	CE1	PHE- 212	3.7	0	Hydrophobic	false
C4	CE1	PHE- 212	3.25	0	Hydrophobic	false
C2P	CD1	PHE- 212	3.88	0	Hydrophobic	false
OP3	N	GLY- 213	2.63	176.17	H-Bond (Protein Donor)	false
C3P	CG2	ILE- 232	4.02	0	Hydrophobic	false
OP2	N	GLY- 234	2.94	164.31	H-Bond (Protein Donor)	false
OP1	N	SER- 235	2.94	141.57	H-Bond (Protein Donor)	false
OP1	OG	SER- 235	2.54	158.82	H-Bond (Protein Donor)	false
OP2	N	SER- 235	3.47	155.26	H-Bond (Protein Donor)	false
OP2	O	HOH- 297	2.56	179.95	H-Bond (Protein Donor)	false