scPDB - 1eno entry

Protein Data Bank Entry:

PDB ID : 1eno

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 1995-10-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Enoyl-[acyl-carrier-protein] reductase [NADH], chloroplastic
ID:	FABI_BRANA
AC:	P80030
Organism:	Brassica napus
Reign:	Eukaryota
TaxID:	3708
EC Number:	1.3.1.9

Chains:

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

Ligand binding site composition:

B-Factor:	20.996
Number of residues:	49
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.164	762.750

% Hydrophobic	% Polar
53.54	46.46
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	57.24 %
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
3.6847	16.2919	39.2808

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
C3B	CB	ALA- 27	4.37	0	Hydrophobic	false
O2N	N	TYR- 32	2.96	145.15	H-Bond (Protein Donor)	false
C4D	CD2	TYR- 32	3.41	0	Hydrophobic	false
C2B	CE3	TRP- 52	4.46	0	Hydrophobic	false
C1B	CB	TRP- 52	4.47	0	Hydrophobic	false
N6A	OD1	ASP- 89	3.08	148.3	H-Bond (Ligand Donor)	false
N1A	N	ALA- 90	3.13	154.89	H-Bond (Protein Donor)	false
C3D	CB	SER- 136	4.14	0	Hydrophobic	false
O3D	OG	SER- 136	3.03	156.79	H-Bond (Ligand Donor)	false
C4B	CB	LEU- 137	4.17	0	Hydrophobic	false
C1B	CB	LEU- 137	3.76	0	Hydrophobic	false
C2D	CB	ALA- 138	3.8	0	Hydrophobic	false
O2D	O	LEU- 186	3.21	136.82	H-Bond (Ligand Donor)	false
C3D	CB	LEU- 186	4.06	0	Hydrophobic	false
C3N	CB	TYR- 188	3.74	0	Hydrophobic	false
O3D	O	HOH- 509	3.03	179.97	H-Bond (Protein Donor)	false
O2A	O	HOH- 524	3.2	168.65	H-Bond (Protein Donor)	false
O5D	O	HOH- 546	2.7	129.03	H-Bond (Protein Donor)	false