scPDB - 4dwv entry

Protein Data Bank Entry:

PDB ID : 4dwv

Resolution :1.140 Å

Experimental Method : X-ray

Deposition Date : 2012-02-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alcohol dehydrogenase E chain
ID:	ADH1E_HORSE
AC:	P00327
Organism:	Equus caballus
Reign:	Eukaryota
TaxID:	9796
EC Number:	1.1.1.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	92 %
B	8 %

Ligand binding site composition:

B-Factor:	12.341
Number of residues:	28
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.382	1120.500

% Hydrophobic	% Polar
51.81	48.19
According to VolSite

Ligand :

HET Code:	PFB
Formula:	C7H3F5O
Molecular weight:	198.090 g/mol
DrugBank ID:	DB01711
Buried Surface Area:	66.9 %
Polar Surface area:	20.23 Å2

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

Mass center Coordinates

X	Y	Z
18.8195	-14.3281	-0.634077

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
O1	OG	SER- 48	2.51	162.32	H-Bond (Ligand Donor)	false
C1	CB	SER- 48	3.84	0	Hydrophobic	false
F6	CB	SER- 48	3.22	0	Hydrophobic	false
F4	CD2	LEU- 57	3.26	0	Hydrophobic	false
F5	CG	LEU- 57	4.34	0	Hydrophobic	false
C5	CD1	LEU- 57	3.54	0	Hydrophobic	false
C7	CZ	PHE- 93	3.58	0	Hydrophobic	false
F2	CE1	PHE- 93	4.46	0	Hydrophobic	false
C3	CD2	LEU- 116	3.65	0	Hydrophobic	false
F5	CZ	PHE- 140	3.29	0	Hydrophobic	false
F6	CZ	PHE- 140	4.05	0	Hydrophobic	false
F6	CD1	LEU- 141	3.22	0	Hydrophobic	false
C7	SG	CYS- 174	3.65	0	Hydrophobic	false
F2	CG2	VAL- 294	3.76	0	Hydrophobic	false
F3	CG2	VAL- 294	3.43	0	Hydrophobic	false
F3	CD2	LEU- 309	3.65	0	Hydrophobic	false
F3	CD1	ILE- 318	3.51	0	Hydrophobic	false
O1	ZN	ZN- 375	1.94	0	Metal Acceptor	false