scPDB - 1obb entry

Protein Data Bank Entry:

PDB ID : 1obb

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2003-01-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alpha-glucosidase
ID:	AGLA_THEMA
AC:	O33830
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	3.2.1.20

Chains:

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

Ligand binding site composition:

B-Factor:	30.683
Number of residues:	46
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.084	1434.375

% Hydrophobic	% Polar
43.53	56.47
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	64.61 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
15.7809	37.5348	-30.2707

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
O2N	OG	SER- 13	2.89	161.81	H-Bond (Protein Donor)	false
C5B	CB	SER- 13	4.25	0	Hydrophobic	false
O3B	OD2	ASP- 39	2.71	167.95	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 39	2.57	173.47	H-Bond (Ligand Donor)	false
C1B	CB	ALA- 85	4.3	0	Hydrophobic	false
C5B	CB	MET- 86	4.36	0	Hydrophobic	false
C5D	CB	MET- 86	3.59	0	Hydrophobic	false
C3D	CE	MET- 86	3.26	0	Hydrophobic	false
O4B	N	MET- 86	3.38	160.07	H-Bond (Protein Donor)	false
O1N	NE2	HIS- 90	2.94	174.96	H-Bond (Protein Donor)	false
O2D	OD2	ASP- 119	2.61	175.11	H-Bond (Ligand Donor)	false
N6A	OH	TYR- 131	3.32	121.04	H-Bond (Ligand Donor)	false
N7N	O	ALA- 151	2.9	156.95	H-Bond (Ligand Donor)	false
C4D	CB	ALA- 152	4.22	0	Hydrophobic	false
O3D	N	ASN- 153	2.91	152.06	H-Bond (Protein Donor)	false
O2D	ND2	ASN- 153	2.73	135.03	H-Bond (Protein Donor)	false
C2D	CB	ASN- 153	4.24	0	Hydrophobic	false
N7N	O	PHE- 173	3.21	151.34	H-Bond (Ligand Donor)	false