scPDB - 2vle entry

Protein Data Bank Entry:

PDB ID : 2vle

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2008-01-13

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aldehyde dehydrogenase, mitochondrial
ID:	ALDH2_HUMAN
AC:	P05091
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.2.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	23.717
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.957	789.750

% Hydrophobic	% Polar
51.28	48.72
According to VolSite

Ligand :

HET Code:	DZN
Formula:	C21H20O9
Molecular weight:	416.378 g/mol
DrugBank ID:	DB02115
Buried Surface Area:	60.84 %
Polar Surface area:	145.91 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	5
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
67.3224	28.1522	34.9418

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
C1	CG1	VAL- 120	3.88	0	Hydrophobic	false
C3	CG2	VAL- 120	4.16	0	Hydrophobic	false
C5	SD	MET- 124	4.13	0	Hydrophobic	false
C23	CE	MET- 124	3.8	0	Hydrophobic	false
C30	CE	MET- 174	3.49	0	Hydrophobic	false
C29	CH2	TRP- 177	3.33	0	Hydrophobic	false
C2	CZ	PHE- 292	3.73	0	Hydrophobic	false
C1	CZ	PHE- 296	4.32	0	Hydrophobic	false
C19	CD1	PHE- 296	3.01	0	Hydrophobic	false
C20	SG	CYS- 301	3.69	0	Hydrophobic	false
C31	SG	CYS- 302	3.95	0	Hydrophobic	false
C32	CB	CYS- 302	3.47	0	Hydrophobic	false
C33	SG	CYS- 303	4.12	0	Hydrophobic	false
O6	O	ASP- 457	2.81	130.83	H-Bond (Ligand Donor)	false
C19	CB	ASP- 457	3.47	0	Hydrophobic	false
O6	N	PHE- 459	2.68	173.18	H-Bond (Protein Donor)	false
C21	CE1	PHE- 459	3.21	0	Hydrophobic	false
O34	O	HOH- 2166	3.29	162.99	H-Bond (Ligand Donor)	false