scPDB - 1vrw entry

Protein Data Bank Entry:

PDB ID : 1vrw

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2005-06-30

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
A	100 %

Ligand binding site composition:

B-Factor:	30.281
Number of residues:	51
Including
Standard Amino Acids:	51
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.362	1177.875

% Hydrophobic	% Polar
54.15	45.85
According to VolSite

Ligand :

HET Code:	NAI
Formula:	C21H27N7O14P2
Molecular weight:	663.425 g/mol
DrugBank ID:	DB00157
Buried Surface Area:	71.74 %
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
50.2691	88.3692	37.7627

Binding mode :

What is Poseview ?

2D View
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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
O1N	N	TYR- 111	2.76	169.44	H-Bond (Protein Donor)	false
C4N	CE2	TYR- 111	3.92	0	Hydrophobic	false
C2B	CE3	TRP- 131	4.3	0	Hydrophobic	false
C1B	CB	TRP- 131	4.35	0	Hydrophobic	false
N6A	OD1	ASP- 168	2.92	140.5	H-Bond (Ligand Donor)	false
N1A	N	ALA- 169	2.85	163.19	H-Bond (Protein Donor)	false
C4B	CB	LEU- 216	4.28	0	Hydrophobic	false
C1B	CB	LEU- 216	4.12	0	Hydrophobic	false
O3D	O	LEU- 216	3.27	157.99	H-Bond (Ligand Donor)	false
C3D	CB	ALA- 217	3.59	0	Hydrophobic	false
C4D	CB	LEU- 265	3.84	0	Hydrophobic	false
C1D	CB	LEU- 265	3.58	0	Hydrophobic	false
C4N	CD1	TYR- 267	4.05	0	Hydrophobic	false
O3D	NZ	LYS- 285	3.15	132.43	H-Bond (Protein Donor)	false
O2D	NZ	LYS- 285	2.71	146.72	H-Bond (Protein Donor)	false
C4N	CB	ALA- 312	4.37	0	Hydrophobic	false
O7N	N	LEU- 315	2.91	149.65	H-Bond (Protein Donor)	false
N7N	O	LEU- 315	2.96	155.89	H-Bond (Ligand Donor)	false
O3	OG	SER- 317	3.31	164.22	H-Bond (Protein Donor)	false
O2N	OG	SER- 317	2.77	129.51	H-Bond (Protein Donor)	false
O2A	N	ALA- 319	2.89	141.45	H-Bond (Protein Donor)	false
C5B	CB	ALA- 319	4.36	0	Hydrophobic	false