scPDB - 1fxo entry

Protein Data Bank Entry:

PDB ID : 1fxo

Resolution :1.660 Å

Experimental Method : X-ray

Deposition Date : 2000-09-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glucose-1-phosphate thymidylyltransferase
ID:	Q9HU22_PSEAE
AC:	Q9HU22
Organism:	Pseudomonas aeruginosa
Reign:	Bacteria
TaxID:	208964
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	17.813
Number of residues:	29
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.704	435.375

% Hydrophobic	% Polar
48.84	51.16
According to VolSite

Ligand :

HET Code:	TMP
Formula:	C10H13N2O8P
Molecular weight:	320.193 g/mol
DrugBank ID:	-
Buried Surface Area:	53.69 %
Polar Surface area:	161.1 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
98.3055	48.4625	44.2336

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
C5M	CD2	LEU- 45	4.49	0	Hydrophobic	false
C2'	CD1	LEU- 45	3.64	0	Hydrophobic	false
C1'	CE1	TYR- 114	3.69	0	Hydrophobic	false
C4'	CE1	TYR- 114	3.9	0	Hydrophobic	false
O3'	N	GLY- 115	2.95	168.2	H-Bond (Protein Donor)	false
O1P	ND1	HIS- 116	2.55	165.66	H-Bond (Protein Donor)	false
O3P	N	ASP- 117	2.74	164.86	H-Bond (Protein Donor)	false
C3'	CB	PHE- 118	3.7	0	Hydrophobic	false
C2'	CD2	PHE- 118	4.47	0	Hydrophobic	false
C5'	CG	ARG- 219	4.13	0	Hydrophobic	false
O1P	N	GLY- 220	2.87	149.18	H-Bond (Protein Donor)	false
O2	N	ALA- 251	2.92	171.29	H-Bond (Protein Donor)	false
C5M	CD	ARG- 259	3.75	0	Hydrophobic	false
N3	O	HOH- 9522	2.85	169.47	H-Bond (Ligand Donor)	false
O2P	O	HOH- 9891	2.75	147.15	H-Bond (Protein Donor)	false