scPDB - 4eue entry

Protein Data Bank Entry:

PDB ID : 4eue

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2012-04-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Trans-2-enoyl-CoA reductase [NADH]
ID:	FABV_CLOAB
AC:	Q97LU2
Organism:	Clostridium acetobutylicum
Reign:	Bacteria
TaxID:	272562
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.448
Number of residues:	56
Including
Standard Amino Acids:	52
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	NA

Cavity properties

Ligandability	Volume (Å3)
0.640	486.000

% Hydrophobic	% Polar
46.53	53.47
According to VolSite

Ligand :

HET Code:	NAI
Formula:	C21H27N7O14P2
Molecular weight:	663.425 g/mol
DrugBank ID:	DB00157
Buried Surface Area:	75.44 %
Polar Surface area:	342.9 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	5
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
40.9402	19.0062	21.6471

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
O3B	OG	SER- 49	2.54	151.74	H-Bond (Ligand Donor)	false
O2B	OG	SER- 49	3.19	165.31	H-Bond (Ligand Donor)	false
O3B	N	SER- 49	3.26	144.78	H-Bond (Protein Donor)	false
O1A	OG	SER- 50	2.93	173.9	H-Bond (Protein Donor)	false
O2N	N	PHE- 52	2.82	157.15	H-Bond (Protein Donor)	false
C1D	CD2	PHE- 52	4.5	0	Hydrophobic	false
C4N	CE2	PHE- 52	3.66	0	Hydrophobic	false
O2B	N	TYR- 74	3.21	142.52	H-Bond (Protein Donor)	false
N6A	OD1	ASP- 111	3.09	172.51	H-Bond (Ligand Donor)	false
N1A	N	ALA- 112	2.94	179.15	H-Bond (Protein Donor)	false
C5D	CB	SER- 138	4.38	0	Hydrophobic	false
C5B	CB	ALA- 140	3.95	0	Hydrophobic	false
C3D	CB	ALA- 140	4.24	0	Hydrophobic	false
O4B	N	ALA- 140	3.3	169.17	H-Bond (Protein Donor)	false
C3D	CE	MET- 196	4.31	0	Hydrophobic	false
C4D	CB	TYR- 223	4.17	0	Hydrophobic	false
C1D	CB	TYR- 223	3.9	0	Hydrophobic	false
C4N	CD1	TYR- 225	4.04	0	Hydrophobic	false
O3D	NZ	LYS- 244	2.97	129.08	H-Bond (Protein Donor)	false
O2D	NZ	LYS- 244	2.86	151.53	H-Bond (Protein Donor)	false
C4N	CB	ASN- 271	4.42	0	Hydrophobic	false
O7N	N	LEU- 274	3.15	164.23	H-Bond (Protein Donor)	false
O1N	OG1	THR- 276	2.62	169.53	H-Bond (Protein Donor)	false