scPDB - 2w0w entry

Protein Data Bank Entry:

PDB ID : 2w0w

Resolution :2.590 Å

Experimental Method : X-ray

Deposition Date : 2008-10-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bifunctional protein GlmU
ID:	GLMU_HAEIN
AC:	P43889
Organism:	Haemophilus influenzae
Reign:	Bacteria
TaxID:	71421
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	61.547
Number of residues:	43
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.670	492.750

% Hydrophobic	% Polar
41.10	58.90
According to VolSite

Ligand :

HET Code:	LZS
Formula:	C27H32F3N5O5S
Molecular weight:	595.634 g/mol
DrugBank ID:	-
Buried Surface Area:	57.94 %
Polar Surface area:	122.34 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	1
Rings:	5
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
66.152	6.05863	79.592

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
C4	CD2	LEU- 11	4.37	0	Hydrophobic	false
C9	CB	LEU- 11	4.29	0	Hydrophobic	false
C26	CD2	LEU- 11	3.87	0	Hydrophobic	false
C19	CB	ALA- 13	4.1	0	Hydrophobic	false
C27	CB	ALA- 13	4.2	0	Hydrophobic	false
O15	N	GLY- 14	3.2	147.75	H-Bond (Protein Donor)	false
C22	CD	LYS- 25	4.22	0	Hydrophobic	false
C22	CG1	VAL- 26	3.42	0	Hydrophobic	false
C4	CG2	THR- 82	4.28	0	Hydrophobic	false
C23	CG2	THR- 82	3.74	0	Hydrophobic	false
C26	CB	ALA- 85	3.55	0	Hydrophobic	false
F81	CZ	TYR- 103	4.45	0	Hydrophobic	false
C16	CE1	TYR- 103	3.85	0	Hydrophobic	false
C6	CB	TYR- 103	4.2	0	Hydrophobic	false
C20	CD2	TYR- 103	4.26	0	Hydrophobic	false
C21	CB	TYR- 103	3.86	0	Hydrophobic	false
C6	CB	ASP- 105	4.44	0	Hydrophobic	false
C22	CB	ASP- 105	4.27	0	Hydrophobic	false
N5	OD1	ASP- 105	2.8	156.92	H-Bond (Ligand Donor)	false
C21	CB	ALA- 106	4.01	0	Hydrophobic	false
C37	CG1	VAL- 131	3.87	0	Hydrophobic	false
C36	CG1	VAL- 131	4.49	0	Hydrophobic	false
C36	CD1	LEU- 133	3.91	0	Hydrophobic	false
C34	CE2	TYR- 139	3.38	0	Hydrophobic	false
C36	CE1	TYR- 139	4.46	0	Hydrophobic	false
C37	CG2	THR- 170	4	0	Hydrophobic	false
F81	CG2	THR- 199	4.17	0	Hydrophobic	false
F83	CG2	THR- 199	4.07	0	Hydrophobic	false
C37	CG2	VAL- 223	3.79	0	Hydrophobic	false
O33	N	GLY- 225	2.93	151.4	H-Bond (Protein Donor)	false