scPDB - 2zxb entry

Protein Data Bank Entry:

PDB ID : 2zxb

Resolution :2.610 Å

Experimental Method : X-ray

Deposition Date : 2008-12-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alpha-L-fucosidase, putative
ID:	Q9WYE2_THEMA
AC:	Q9WYE2
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	40.835
Number of residues:	23
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.125	502.875

% Hydrophobic	% Polar
44.30	55.70
According to VolSite

Ligand :

HET Code:	ZXB
Formula:	C12H18NO3
Molecular weight:	224.276 g/mol
DrugBank ID:	-
Buried Surface Area:	63.14 %
Polar Surface area:	77.3 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	4
Rings:	2
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
27.0471	3.98425	58.019

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
CAN	CD2	TYR- 64	4.45	0	Hydrophobic	false
CAO	CE2	TYR- 64	3.65	0	Hydrophobic	false
OAB	NE1	TRP- 67	3.33	136.73	H-Bond (Protein Donor)	false
CAF	CZ2	TRP- 67	3.31	0	Hydrophobic	false
OAA	NE2	HIS- 128	2.72	171.93	H-Bond (Protein Donor)	false
CAI	CE1	TYR- 171	4.41	0	Hydrophobic	false
CAL	SD	MET- 225	4.49	0	Hydrophobic	false
NAK	OE1	GLU- 266	3.05	152.12	H-Bond (Ligand Donor)	false
OAC	OE1	GLU- 266	2.92	150.32	H-Bond (Ligand Donor)	false
CAM	CG	PHE- 290	4.33	0	Hydrophobic	false