scPDB - 2wu1 entry

Protein Data Bank Entry:

PDB ID : 2wu1

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2009-09-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Glucosamine-6-phosphate deaminase
ID:	NAGB_ECOLI
AC:	P0A759
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	3.5.99.6

Chains:

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

Ligand binding site composition:

B-Factor:	35.144
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.271	651.375

% Hydrophobic	% Polar
38.86	61.14
According to VolSite

Ligand :

HET Code:	FGS
Formula:	C8H16NO9P
Molecular weight:	301.188 g/mol
DrugBank ID:	-
Buried Surface Area:	66.79 %
Polar Surface area:	192.25 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	5
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
23.0114	-6.51084	30.3327

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
O16	N	GLY- 43	3.26	141.05	H-Bond (Protein Donor)	false
O17	N	THR- 44	2.73	139.22	H-Bond (Protein Donor)	false
C19	CB	ASN- 140	3.75	0	Hydrophobic	false
O20	N	ASN- 140	3.42	135.21	H-Bond (Protein Donor)	false
O4	NE2	HIS- 143	3.09	154.12	H-Bond (Protein Donor)	false
O6	NE2	HIS- 143	3.24	135.25	H-Bond (Protein Donor)	false
C2	CG2	THR- 166	4.25	0	Hydrophobic	false
C19	CB	ALA- 169	3.89	0	Hydrophobic	false
C23	CB	ALA- 169	3.95	0	Hydrophobic	false
O8	OD1	ASN- 170	2.54	157.8	H-Bond (Ligand Donor)	false
O22	NH2	ARG- 172	3.46	129.17	H-Bond (Protein Donor)	false
C23	CD	ARG- 172	4.05	0	Hydrophobic	false
C23	CE2	PHE- 173	4.39	0	Hydrophobic	false
O18	NZ	LYS- 208	2.77	168.19	H-Bond (Protein Donor)	false
O18	NZ	LYS- 208	2.77	0	Ionic (Protein Cationic)	false