scPDB - 2ewm entry

Protein Data Bank Entry:

PDB ID : 2ewm

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2005-11-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	(S)-1-Phenylethanol dehydrogenase
ID:	PED_AROAE
AC:	Q5P5I4
Organism:	Aromatoleum aromaticum
Reign:	Bacteria
TaxID:	76114
EC Number:	1.1.1.311

Chains:

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

Ligand binding site composition:

B-Factor:	32.704
Number of residues:	48
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.482	1002.375

% Hydrophobic	% Polar
52.53	47.47
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	76.61 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
79.3614	-54.001	-130.607

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
O2N	N	ILE- 19	2.8	174.91	H-Bond (Protein Donor)	false
O3B	OD2	ASP- 38	2.84	150.89	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 38	2.73	149.39	H-Bond (Ligand Donor)	false
N3A	N	LEU- 39	3.44	140.43	H-Bond (Protein Donor)	false
N6A	OD1	ASP- 62	2.92	151.05	H-Bond (Ligand Donor)	false
N1A	N	VAL- 63	3.26	156.49	H-Bond (Protein Donor)	false
O1N	OH	TYR- 93	3.18	156.65	H-Bond (Protein Donor)	false
C2D	CD2	TYR- 93	4.05	0	Hydrophobic	false
C5N	CB	SER- 141	3.52	0	Hydrophobic	false
O2D	OH	TYR- 154	2.83	166.45	H-Bond (Protein Donor)	false
O2D	NZ	LYS- 158	3	132.64	H-Bond (Protein Donor)	false
C5N	CG	PRO- 184	3.67	0	Hydrophobic	false
O7N	N	VAL- 187	2.67	162.01	H-Bond (Protein Donor)	false
O1A	OG1	THR- 191	3	167.2	H-Bond (Protein Donor)	false