scPDB - 2opx entry

Protein Data Bank Entry:

PDB ID : 2opx

Resolution :2.530 Å

Experimental Method : X-ray

Deposition Date : 2007-01-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lactaldehyde dehydrogenase
ID:	ALDA_ECOLI
AC:	P25553
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	1.2.1.22

Chains:

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

Ligand binding site composition:

B-Factor:	17.412
Number of residues:	22
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.524	340.875

% Hydrophobic	% Polar
59.41	40.59
According to VolSite

Ligand :

HET Code:	DXC
Formula:	C24H39O4
Molecular weight:	391.564 g/mol
DrugBank ID:	DB03619
Buried Surface Area:	37.87 %
Polar Surface area:	80.59 Å2

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

Mass center Coordinates

X	Y	Z
-60.2184	19.0774	-15.5737

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
C7	CD1	LEU- 100	3.72	0	Hydrophobic	false
C5	CE1	PHE- 107	4.09	0	Hydrophobic	false
C18	CD1	PHE- 107	3.72	0	Hydrophobic	false
C20	CD2	PHE- 107	4	0	Hydrophobic	false
C14	CE2	PHE- 107	3.66	0	Hydrophobic	false
C2	CZ	PHE- 154	3.87	0	Hydrophobic	false
C3	CE2	PHE- 154	3.49	0	Hydrophobic	false
C5	CE2	PHE- 157	3.87	0	Hydrophobic	false
C7	CD1	ILE- 279	3.96	0	Hydrophobic	false
O2	ND2	ASN- 286	2.91	160.39	H-Bond (Protein Donor)	false
C16	CD1	PHE- 442	3.86	0	Hydrophobic	false
O1	O	GLU- 443	2.97	166.03	H-Bond (Ligand Donor)	false
O2	OE1	GLU- 443	2.55	154.97	H-Bond (Ligand Donor)	false
O2	OE2	GLU- 443	3.13	137.7	H-Bond (Ligand Donor)	false