scPDB - 1beu entry

Protein Data Bank Entry:

PDB ID : 1beu

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 1998-05-18

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:	28.723
Number of residues:	27
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.359	759.375

% Hydrophobic	% Polar
48.00	52.00
According to VolSite

Ligand :

HET Code:	IPL
Formula:	C11H12NO4P
Molecular weight:	253.191 g/mol
DrugBank ID:	DB03171
Buried Surface Area:	60.35 %
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
49.7341	27.3859	13.464

Binding mode :

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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
C2'	CB	PHE- 22	4.32	0	Hydrophobic	false
C3'	CG	PHE- 22	4.17	0	Hydrophobic	false
C6	CB	ALA- 59	3.97	0	Hydrophobic	false
N1	OD1	ASN- 60	3	122.44	H-Bond (Ligand Donor)	false
C8	CD1	ILE- 64	4.25	0	Hydrophobic	false
C4	CD2	LEU- 100	3.75	0	Hydrophobic	false
C9	CG	LEU- 100	3.67	0	Hydrophobic	false
C3'	CD2	LEU- 100	4.01	0	Hydrophobic	false
C7	CD1	LEU- 100	3.55	0	Hydrophobic	false
C6	CB	ALA- 129	3.73	0	Hydrophobic	false
C5	CD1	ILE- 153	4.27	0	Hydrophobic	false
C3'	CE2	TYR- 175	3.9	0	Hydrophobic	false
C2'	CZ	TYR- 175	4.05	0	Hydrophobic	false
C2'	CG2	ILE- 232	3.84	0	Hydrophobic	false
O2P	N	GLY- 234	2.92	151.34	H-Bond (Protein Donor)	false
O2P	N	SER- 235	3.2	140.41	H-Bond (Protein Donor)	false
O3P	N	SER- 235	3	150.1	H-Bond (Protein Donor)	false
O3P	OG	SER- 235	2.57	162.84	H-Bond (Protein Donor)	false
O2P	O	HOH- 574	2.72	150.31	H-Bond (Protein Donor)	false
O2P	O	HOH- 575	2.86	161.03	H-Bond (Protein Donor)	false