scPDB - 3nj8 entry

Protein Data Bank Entry:

PDB ID : 3nj8

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2010-06-17

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 reductase
ID:	Q6UCJ9_TOXGO
AC:	Q6UCJ9
Organism:	Toxoplasma gondii
Reign:	Eukaryota
TaxID:	5811
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	36.380
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.541	975.375

% Hydrophobic	% Polar
56.06	43.94
According to VolSite

Ligand :

HET Code:	NJ8
Formula:	C16H14ClNO2
Molecular weight:	287.741 g/mol
DrugBank ID:	-
Buried Surface Area:	65.97 %
Polar Surface area:	53.25 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
57.4524	41.5458	43.8489

Binding mode :

What is Poseview ?

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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
C9	CB	ALA- 129	4.01	0	Hydrophobic	false
N20	N	GLY- 131	2.7	154.62	H-Bond (Protein Donor)	false
C12	CG2	VAL- 134	4.45	0	Hydrophobic	false
C1	CB	TYR- 179	4.37	0	Hydrophobic	false
C21	CZ	TYR- 179	4.17	0	Hydrophobic	false
C22	CE2	TYR- 179	3.9	0	Hydrophobic	false
C23	CZ	TYR- 179	3.66	0	Hydrophobic	false
O17	OH	TYR- 189	2.63	124.2	H-Bond (Ligand Donor)	false
C12	CE	MET- 193	4.28	0	Hydrophobic	false
CL16	CB	ALA- 231	3.56	0	Hydrophobic	false
C3	CB	ALA- 232	3.76	0	Hydrophobic	false
C23	CE2	PHE- 243	4.23	0	Hydrophobic	false
C3	CD1	ILE- 244	3.82	0	Hydrophobic	false
C21	CD1	ILE- 244	4.21	0	Hydrophobic	false
C23	CB	ALA- 247	3.73	0	Hydrophobic	false
CL16	C5B	NAD- 316	3.33	0	Hydrophobic	false
C21	C4N	NAD- 316	3.44	0	Hydrophobic	false
C5	C2D	NAD- 316	3.6	0	Hydrophobic	false
C8	C2D	NAD- 316	3.92	0	Hydrophobic	false
O17	O2D	NAD- 316	2.88	169.68	H-Bond (Protein Donor)	false