scPDB - 2ilu entry

Protein Data Bank Entry:

PDB ID : 2ilu

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2006-10-03

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:	26.241
Number of residues:	39
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.325	1147.500

% Hydrophobic	% Polar
57.35	42.65
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	58.6 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
32.6377	25.1572	63.8325

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
C1B	CG2	ILE- 149	3.46	0	Hydrophobic	false
C5B	CB	PRO- 151	4.19	0	Hydrophobic	false
O5D	NE1	TRP- 152	3.12	130.32	H-Bond (Protein Donor)	false
C4D	CE2	TRP- 152	4.45	0	Hydrophobic	false
O2B	NZ	LYS- 176	3.26	157.23	H-Bond (Protein Donor)	false
O1X	NZ	LYS- 176	3.73	0	Ionic (Protein Cationic)	false
O2X	NZ	LYS- 176	3.87	0	Ionic (Protein Cationic)	false
C3B	CB	SER- 178	4.45	0	Hydrophobic	false
O1X	N	GLU- 179	2.73	165.55	H-Bond (Protein Donor)	false
O2X	N	GLY- 209	2.6	135.68	H-Bond (Protein Donor)	false
N1A	OE1	GLN- 214	2.86	178.38	H-Bond (Ligand Donor)	false
O1A	N	SER- 230	2.84	151.07	H-Bond (Protein Donor)	false
O3	N	SER- 230	3.44	124.4	H-Bond (Protein Donor)	false
O2D	ND2	ASN- 330	2.58	152.01	H-Bond (Protein Donor)	false
C3D	CZ	PHE- 385	3.6	0	Hydrophobic	false