scPDB - 3azz entry

Protein Data Bank Entry:

PDB ID : 3azz

Resolution :1.810 Å

Experimental Method : X-ray

Deposition Date : 2011-06-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Laminarinase
ID:	Q9WXN1_THEMA
AC:	Q9WXN1
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.502
Number of residues:	22
Including
Standard Amino Acids:	21
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.535	843.750

% Hydrophobic	% Polar
53.20	46.80
According to VolSite

Ligand :

HET Code:	LGC
Formula:	C6H10O6
Molecular weight:	178.140 g/mol
DrugBank ID:	DB04564
Buried Surface Area:	65.45 %
Polar Surface area:	107.22 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	1
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
37.5989	13.511	9.578

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
O3	ND2	ASN- 45	2.84	178.19	H-Bond (Protein Donor)	false
C4	CZ2	TRP- 112	4.5	0	Hydrophobic	false
C6	CB	ALA- 114	3.49	0	Hydrophobic	false
C4	CH2	TRP- 116	4.2	0	Hydrophobic	false
C6	CE2	TRP- 116	3.38	0	Hydrophobic	false
O2	OE1	GLU- 132	2.84	158.74	H-Bond (Ligand Donor)	false
O2	OE2	GLU- 132	3.11	138.73	H-Bond (Ligand Donor)	false
O1	NE2	HIS- 151	2.81	120.43	H-Bond (Protein Donor)	false