scPDB - 3fx4 entry

Protein Data Bank Entry:

PDB ID : 3fx4

Resolution :1.990 Å

Experimental Method : X-ray

Deposition Date : 2009-01-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alcohol dehydrogenase [NADP(+)]
ID:	AK1A1_PIG
AC:	P50578
Organism:	Sus scrofa
Reign:	Eukaryota
TaxID:	9823
EC Number:	1.1.1.2

Chains:

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

Ligand binding site composition:

B-Factor:	19.789
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.528	614.250

% Hydrophobic	% Polar
42.31	57.69
According to VolSite

Ligand :

HET Code:	FX4
Formula:	C15H11NO8S
Molecular weight:	365.315 g/mol
DrugBank ID:	-
Buried Surface Area:	57.37 %
Polar Surface area:	161.4 Å2

Number of
H-Bond Acceptors:	9
H-Bond Donors:	0
Rings:	2
Aromatic rings:	1
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
0.58	-30.5341	-5.40812

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
S7	CH2	TRP- 22	3.37	0	Hydrophobic	false
C12	CZ2	TRP- 22	4.04	0	Hydrophobic	false
C25	CE2	TRP- 22	4.47	0	Hydrophobic	false
C25	CG1	ILE- 49	4.42	0	Hydrophobic	false
C20	CG2	ILE- 49	4.16	0	Hydrophobic	false
C25	CD1	TYR- 50	4.46	0	Hydrophobic	false
C20	CE1	TYR- 50	3.9	0	Hydrophobic	false
O23	OH	TYR- 50	2.62	151.97	H-Bond (Protein Donor)	false
O23	NE2	HIS- 113	2.7	139.06	H-Bond (Protein Donor)	false
C12	CG2	ILE- 299	4.38	0	Hydrophobic	false
S7	O	HOH- 377	2.51	179.95	Weak HBond PROT	false