scPDB - 1bws entry

Protein Data Bank Entry:

PDB ID : 1bws

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 1998-09-25

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:	24.585
Number of residues:	46
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.246	1491.750

% Hydrophobic	% Polar
47.29	52.71
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	58.46 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
66.8904	11.7842	25.1756

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
O2A	N	MET- 14	2.65	163.58	H-Bond (Protein Donor)	false
O2N	N	VAL- 15	2.67	157.98	H-Bond (Protein Donor)	false
C5N	CG2	VAL- 15	4.08	0	Hydrophobic	false
O2X	CZ	ARG- 36	3.63	0	Ionic (Protein Cationic)	false
N6A	OD1	ASN- 40	3.06	158.25	H-Bond (Ligand Donor)	false
N1A	N	LEU- 41	3.26	170.31	H-Bond (Protein Donor)	false
C1B	CB	ALA- 63	4.13	0	Hydrophobic	false
O4B	N	ALA- 64	3.38	156.33	H-Bond (Protein Donor)	false
C4D	CB	ALA- 64	3.87	0	Hydrophobic	false
C5D	CG1	VAL- 66	3.56	0	Hydrophobic	false
C4D	CD2	LEU- 105	4.36	0	Hydrophobic	false
C2D	CB	LEU- 105	4.49	0	Hydrophobic	false
O3D	OH	TYR- 136	2.76	166.22	H-Bond (Ligand Donor)	false
O3D	NZ	LYS- 140	2.96	151.35	H-Bond (Protein Donor)	false
C4N	CG	PRO- 163	3.45	0	Hydrophobic	false
C3N	CD1	LEU- 166	4	0	Hydrophobic	false
C4N	CB	LEU- 166	3.9	0	Hydrophobic	false
C5N	CG	LEU- 166	3.3	0	Hydrophobic	false