scPDB - 3beo entry

Protein Data Bank Entry:

PDB ID : 3beo

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2007-11-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	UDP-N-acetylglucosamine 2-epimerase
ID:	Q81K32_BACAN
AC:	Q81K32
Organism:	Bacillus anthracis
Reign:	Bacteria
TaxID:	1392
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	11.705
Number of residues:	41
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	1
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.286	455.625

% Hydrophobic	% Polar
41.48	58.52
According to VolSite

Ligand :

HET Code:	UD1
Formula:	C17H25N3O17P2
Molecular weight:	605.338 g/mol
DrugBank ID:	DB03397
Buried Surface Area:	80.67 %
Polar Surface area:	325.69 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	7
Rings:	3
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
15.991	56.6223	39.4534

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
C6'	CG	PRO- 15	3.48	0	Hydrophobic	false
O7'	NE2	GLN- 43	2.97	168.35	H-Bond (Protein Donor)	false
O2A	NE2	GLN- 43	3.06	168.7	H-Bond (Protein Donor)	false
O2B	NE2	HIS- 44	2.79	155.27	H-Bond (Protein Donor)	false
O4	N	ARG- 45	3.29	131.37	H-Bond (Protein Donor)	false
N3	OE1	GLN- 46	2.8	149.24	H-Bond (Ligand Donor)	false
O4	N	MET- 47	2.9	170.52	H-Bond (Protein Donor)	false
C2B	SD	MET- 66	3.97	0	Hydrophobic	false
O3B	O	LYS- 67	2.7	175.56	H-Bond (Ligand Donor)	false
O2'	N	ARG- 69	2.94	170.52	H-Bond (Protein Donor)	false
C3B	CG	GLN- 70	4.34	0	Hydrophobic	false
O3B	N	GLN- 70	2.94	171.46	H-Bond (Protein Donor)	false
O1A	NE2	GLN- 70	2.95	167.72	H-Bond (Protein Donor)	false
C8'	CD2	LEU- 72	3.83	0	Hydrophobic	false
C8'	CB	THR- 102	4.1	0	Hydrophobic	false
O7'	N	THR- 102	2.87	165.39	H-Bond (Protein Donor)	false
C8'	CG	PRO- 135	3.34	0	Hydrophobic	false
O3'	OE2	GLU- 136	2.7	150.75	H-Bond (Ligand Donor)	false
O4'	NE2	HIS- 209	3.24	149.65	H-Bond (Protein Donor)	false
O4'	NH2	ARG- 210	2.79	161.66	H-Bond (Protein Donor)	false
O6'	NE2	HIS- 242	3.08	127.53	H-Bond (Protein Donor)	false
C1B	CB	MET- 243	4.4	0	Hydrophobic	false
N2'	O	HOH- 1092	2.92	148.69	H-Bond (Ligand Donor)	false
O1B	O	HOH- 1101	2.67	179.96	H-Bond (Protein Donor)	false
O1A	O	HOH- 1322	2.74	179.95	H-Bond (Protein Donor)	false