scPDB - 1g4p entry

Protein Data Bank Entry:

PDB ID : 1g4p

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2000-10-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Thiamine-phosphate synthase
ID:	THIE_BACSU
AC:	P39594
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	9.336
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.204	567.000

% Hydrophobic	% Polar
44.64	55.36
According to VolSite

Ligand :

HET Code:	FQP
Formula:	C6H5F3N3O7P2
Molecular weight:	350.063 g/mol
DrugBank ID:	DB07782
Buried Surface Area:	67.63 %
Polar Surface area:	193.2 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
16.1854	44.2399	15.8652

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
F2	CE2	TYR- 29	3.21	0	Hydrophobic	false
F1	CD1	ILE- 31	3.53	0	Hydrophobic	false
N3A	NE2	GLN- 57	3.29	172.36	H-Bond (Protein Donor)	false
N4A	OE1	GLN- 57	3.32	177.71	H-Bond (Ligand Donor)	false
O4	NH2	ARG- 59	3.44	134.54	H-Bond (Protein Donor)	false
O4	NE	ARG- 59	2.95	161.82	H-Bond (Protein Donor)	false
O6	NH2	ARG- 59	2.77	124.92	H-Bond (Protein Donor)	false
O4	CZ	ARG- 59	3.63	0	Ionic (Protein Cationic)	false
O6	CZ	ARG- 59	3.58	0	Ionic (Protein Cationic)	false
O5	NZ	LYS- 61	3.22	0	Ionic (Protein Cationic)	false
O6	NZ	LYS- 61	3.1	0	Ionic (Protein Cationic)	false
O6	NZ	LYS- 61	3.1	173.65	H-Bond (Protein Donor)	false
O5	ND2	ASN- 92	2.8	174.95	H-Bond (Protein Donor)	false
DuAr	DuAr	HIS- 107	3.82	0	Aromatic Face/Face	false
C7A	CB	ALA- 130	3.99	0	Hydrophobic	false
F3	CE1	TYR- 147	3.6	0	Hydrophobic	false
F1	CG1	VAL- 184	3.83	0	Hydrophobic	false
C5A	CD1	ILE- 186	3.73	0	Hydrophobic	false
F1	CD1	ILE- 186	3.85	0	Hydrophobic	false
F1	OG	SER- 206	2.74	169.85	Weak HBond PROT	false
F1	CB	SER- 206	3.46	0	Hydrophobic	false
O2	MG	MG- 2003	2.04	0	Metal Acceptor	false
O5	MG	MG- 2003	2.3	0	Metal Acceptor	false