scPDB - 2oww entry

Protein Data Bank Entry:

PDB ID : 2oww

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2007-02-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	4-alpha-glucanotransferase
ID:	MALQ_THETH
AC:	O87172
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	274
EC Number:	2.4.1.25

Chains:

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

Ligand binding site composition:

B-Factor:	35.718
Number of residues:	20
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.003	1066.500

% Hydrophobic	% Polar
40.51	59.49
According to VolSite

Ligand :

HET Code:	G4D
Formula:	C6H12O5
Molecular weight:	164.156 g/mol
DrugBank ID:	DB02670
Buried Surface Area:	60.73 %
Polar Surface area:	90.15 Å2

Number of
H-Bond Acceptors:	5
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
46.996	32.6969	80.3282

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
C2	CG1	VAL- 246	4.07	0	Hydrophobic	false
O5	NE2	GLN- 256	2.78	148.75	H-Bond (Protein Donor)	false
O6	OE1	GLN- 256	3.2	166.56	H-Bond (Ligand Donor)	false
C4	CZ2	TRP- 258	4.23	0	Hydrophobic	false
C2	CZ2	TRP- 258	4.2	0	Hydrophobic	false
O2	ND1	HIS- 294	3.39	134.98	H-Bond (Protein Donor)	false
O3	ND1	HIS- 294	3.04	143.33	H-Bond (Protein Donor)	false
O3	OE2	GLU- 340	3.43	135	H-Bond (Ligand Donor)	false
O2	O	LEU- 342	2.96	140.53	H-Bond (Ligand Donor)	false
C6	CB	ASP- 395	4.45	0	Hydrophobic	false