scPDB - 1fxs entry

Protein Data Bank Entry:

PDB ID : 1fxs

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 1998-09-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	GDP-L-fucose synthase
ID:	FCL_ECOLI
AC:	P32055
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	30.424
Number of residues:	49
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.064	1566.000

% Hydrophobic	% Polar
41.16	58.84
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	61.01 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
29.0288	26.9616	12.2614

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
O2A	N	MET- 14	2.82	158	H-Bond (Protein Donor)	false
C5N	CE	MET- 14	4	0	Hydrophobic	false
O2N	N	VAL- 15	2.84	172.58	H-Bond (Protein Donor)	false
C5D	CG2	VAL- 15	4.16	0	Hydrophobic	false
O3X	CZ	ARG- 36	2.79	0	Ionic (Protein Cationic)	false
N6A	OD1	ASN- 40	3.09	153.27	H-Bond (Ligand Donor)	false
N1A	N	LEU- 41	3.11	165.22	H-Bond (Protein Donor)	false
C1B	CB	ALA- 63	4.36	0	Hydrophobic	false
O4B	N	ALA- 64	3.45	156.02	H-Bond (Protein Donor)	false
C5D	CB	ALA- 64	4.47	0	Hydrophobic	false
C3D	CB	ALA- 64	4.17	0	Hydrophobic	false
C5D	CG2	VAL- 66	4.12	0	Hydrophobic	false
C3D	CG2	VAL- 66	3.71	0	Hydrophobic	false
C2D	CB	SER- 107	4.33	0	Hydrophobic	false
O7N	N	SER- 108	2.65	153.62	H-Bond (Protein Donor)	false
N7N	OG	SER- 108	3.31	160.59	H-Bond (Ligand Donor)	false
O3D	OH	TYR- 136	2.81	153.04	H-Bond (Ligand Donor)	false
O3D	NZ	LYS- 140	2.97	144.68	H-Bond (Protein Donor)	false
C3N	CG	PRO- 163	4.42	0	Hydrophobic	false
C5N	CD1	LEU- 166	3.69	0	Hydrophobic	false
C4N	CG	LEU- 166	3.86	0	Hydrophobic	false
O2N	O	HOH- 385	2.8	162.38	H-Bond (Protein Donor)	false
O1A	O	HOH- 429	2.57	167.64	H-Bond (Protein Donor)	false