scPDB - 3ai0 entry

Protein Data Bank Entry:

PDB ID : 3ai0

Resolution :1.400 Å

Experimental Method : X-ray

Deposition Date : 2010-05-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-glucosidase
ID:	Q8T0W7_9NEOP
AC:	Q8T0W7
Organism:	Neotermes koshunensis
Reign:	Eukaryota
TaxID:	60586
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	9.057
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.264	479.250

% Hydrophobic	% Polar
40.14	59.86
According to VolSite

Ligand :

HET Code:	PNW
Formula:	C12H15NO8
Molecular weight:	301.249 g/mol
DrugBank ID:	-
Buried Surface Area:	70.5 %
Polar Surface area:	145.19 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	2
Aromatic rings:	1
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-26.0145	81.9034	13.6214

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	OE1	GLN- 45	2.65	141.97	H-Bond (Ligand Donor)	false
O4	NE2	GLN- 45	3.15	167.35	H-Bond (Protein Donor)	false
O2	NE2	HIS- 148	3.47	128.81	H-Bond (Protein Donor)	false
O3	NE2	HIS- 148	2.97	138.24	H-Bond (Protein Donor)	false
C2	CH2	TRP- 149	3.7	0	Hydrophobic	false
O2	ND2	ASN- 192	3.45	136.15	H-Bond (Protein Donor)	false
C8	CB	THR- 196	4.17	0	Hydrophobic	false
N1	ND2	ASN- 255	3.47	154.09	H-Bond (Protein Donor)	false
O7	ND2	ASN- 255	3.18	134.63	H-Bond (Protein Donor)	false
O8	ND2	ASN- 255	2.99	157.69	H-Bond (Protein Donor)	false
C1	CZ	TYR- 337	4.07	0	Hydrophobic	false
C5	CZ	TYR- 337	4.13	0	Hydrophobic	false
C11	CB	TYR- 337	4.25	0	Hydrophobic	false
C11	CD1	TYR- 337	3.48	0	Hydrophobic	false
C6	CZ2	TRP- 374	4.15	0	Hydrophobic	false
C11	CZ3	TRP- 374	3.35	0	Hydrophobic	false
O2	OE1	GLU- 402	2.71	176.44	H-Bond (Ligand Donor)	false
O2	OE2	GLU- 402	3.2	123.95	H-Bond (Ligand Donor)	false
C3	CZ2	TRP- 444	3.6	0	Hydrophobic	false
C4	CE2	TRP- 444	4.11	0	Hydrophobic	false
O4	NE1	TRP- 444	2.84	127.44	H-Bond (Protein Donor)	false
O4	OE1	GLU- 451	2.68	148.93	H-Bond (Ligand Donor)	false
O6	OE1	GLU- 451	2.8	161.65	H-Bond (Ligand Donor)	false
O3	NE1	TRP- 452	2.92	175.63	H-Bond (Protein Donor)	false
C6	CZ	PHE- 460	3.39	0	Hydrophobic	false
O6	O	HOH- 1049	2.9	136.71	H-Bond (Protein Donor)	false