scPDB - 3n83 entry

Protein Data Bank Entry:

PDB ID : 3n83

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2010-05-27

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:	24.554
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.972	931.500

% Hydrophobic	% Polar
44.93	55.07
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	60.52 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
54.164	3.39189	79.4928

Binding mode :

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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'	CG2	ILE- 165	3.64	0	Hydrophobic	false
C4'	CG2	ILE- 165	3.81	0	Hydrophobic	false
O3'	O	ILE- 166	2.73	173.64	H-Bond (Ligand Donor)	false
C5'	CB	PRO- 167	4.29	0	Hydrophobic	false
O1B	NE1	TRP- 168	2.92	158.56	H-Bond (Protein Donor)	false
O2'	NZ	LYS- 192	2.54	170.54	H-Bond (Protein Donor)	false
C3'	CB	ALA- 194	4.41	0	Hydrophobic	false
C1'	CE1	PHE- 243	4.24	0	Hydrophobic	false
C4'	CE1	PHE- 243	3.75	0	Hydrophobic	false
O2A	N	SER- 246	2.68	165.22	H-Bond (Protein Donor)	false
O2A	OG	SER- 246	2.85	150.72	H-Bond (Protein Donor)	false