scPDB - 2imp entry

Protein Data Bank Entry:

PDB ID : 2imp

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-10-04

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:	23.051
Number of residues:	41
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.889	364.500

% Hydrophobic	% Polar
52.78	47.22
According to VolSite

Ligand :

HET Code:	NAI
Formula:	C21H27N7O14P2
Molecular weight:	663.425 g/mol
DrugBank ID:	DB00157
Buried Surface Area:	55.2 %
Polar Surface area:	342.9 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	5
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
32.4033	24.8682	64.3962

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
C1B	CG2	ILE- 149	3.52	0	Hydrophobic	false
O3B	O	LEU- 150	2.58	156.67	H-Bond (Ligand Donor)	false
C5B	CB	PRO- 151	4.1	0	Hydrophobic	false
O1N	N	TRP- 152	3.37	149	H-Bond (Protein Donor)	false
O5D	NE1	TRP- 152	3.47	126.09	H-Bond (Protein Donor)	false
O3B	NZ	LYS- 176	3.03	132.48	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 176	2.89	141.58	H-Bond (Protein Donor)	false
C3B	CB	SER- 178	4.23	0	Hydrophobic	false
O2B	OE2	GLU- 179	2.93	167.54	H-Bond (Ligand Donor)	false
C1D	CE2	PHE- 180	4.28	0	Hydrophobic	false
C4N	CZ	PHE- 180	4.37	0	Hydrophobic	false
C5D	CE2	PHE- 180	4.33	0	Hydrophobic	false
N1A	NE2	GLN- 214	2.82	175.45	H-Bond (Protein Donor)	false
C5B	CE	MET- 227	4.13	0	Hydrophobic	false
O1A	OG	SER- 230	2.77	165.5	H-Bond (Protein Donor)	false
O1A	N	SER- 230	3.12	149.17	H-Bond (Protein Donor)	false
O3	N	SER- 230	3.02	140.35	H-Bond (Protein Donor)	false