scPDB - 1nnu entry

Protein Data Bank Entry:

PDB ID : 1nnu

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2003-01-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Enoyl-ACP reductase
ID:	Q9BH77_PLAFA
AC:	Q9BH77
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	5833
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	90 %
D	10 %

Ligand binding site composition:

B-Factor:	29.047
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)
1.411	985.500

% Hydrophobic	% Polar
55.48	44.52
According to VolSite

Ligand :

HET Code:	TCT
Formula:	C16H11ClO3
Molecular weight:	286.710 g/mol
DrugBank ID:	-
Buried Surface Area:	73.51 %
Polar Surface area:	49.69 Å2

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

Mass center Coordinates

X	Y	Z
10.7396	100.938	25.4853

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
C16	CB	ALA- 217	3.56	0	Hydrophobic	false
O3	OD1	ASN- 218	3.03	153.15	H-Bond (Ligand Donor)	false
O3	N	ALA- 219	2.95	173.75	H-Bond (Protein Donor)	false
C8	CB	ALA- 219	4.29	0	Hydrophobic	false
C8	CB	VAL- 222	3.72	0	Hydrophobic	false
C7	CG2	VAL- 222	3.8	0	Hydrophobic	false
CL1	CZ	TYR- 267	3.48	0	Hydrophobic	false
C1	CB	TYR- 267	4.13	0	Hydrophobic	false
O1	OH	TYR- 277	2.55	162.85	H-Bond (Protein Donor)	false
C1	CE1	TYR- 277	3.27	0	Hydrophobic	false
C13	CE	MET- 281	4.23	0	Hydrophobic	false
C16	CB	ALA- 319	3.51	0	Hydrophobic	false
C4	CB	ALA- 320	3.89	0	Hydrophobic	false
C13	CD1	ILE- 323	4.29	0	Hydrophobic	false
C7	CG1	ILE- 323	4.37	0	Hydrophobic	false
C5	CD1	ILE- 323	3.53	0	Hydrophobic	false
CL1	CE2	PHE- 368	3.45	0	Hydrophobic	false
C5	CD1	ILE- 369	4.05	0	Hydrophobic	false
CL1	CD1	ILE- 369	4.37	0	Hydrophobic	false
C16	C5B	NAD- 550	4.22	0	Hydrophobic	false
C15	C2D	NAD- 550	3.99	0	Hydrophobic	false
C2	C2D	NAD- 550	4.01	0	Hydrophobic	false
O1	O2D	NAD- 550	2.63	129.18	H-Bond (Ligand Donor)	false