scPDB - 3fnu entry

Protein Data Bank Entry:

PDB ID : 3fnu

Resolution :3.000 Å

Experimental Method : X-ray

Deposition Date : 2008-12-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	HAP protein
ID:	Q8IM15_PLAF7
AC:	Q8IM15
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	36329
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	51.850
Number of residues:	34
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.498	499.500

% Hydrophobic	% Polar
72.30	27.70
According to VolSite

Ligand :

HET Code:	006
Formula:	C35H41N3O6S
Molecular weight:	631.782 g/mol
DrugBank ID:	-
Buried Surface Area:	42.8 %
Polar Surface area:	153.5 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	4
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
15.8666	-33.9556	-36.3383

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
C38	CB	ALA- 10	4.07	0	Hydrophobic	false
C34	CG1	VAL- 12	3.25	0	Hydrophobic	false
C25	CB	SER- 35	3.64	0	Hydrophobic	false
C41	CB	TRP- 39	3.8	0	Hydrophobic	false
C43	CE2	TRP- 39	3.61	0	Hydrophobic	false
C41	CD1	ILE- 80	3.64	0	Hydrophobic	false
C40	SD	MET- 104	3.54	0	Hydrophobic	false
C47	CD1	ILE- 107	3.6	0	Hydrophobic	false
C44	CG	PHE- 109	3.61	0	Hydrophobic	false
C49	CE1	PHE- 109	3.42	0	Hydrophobic	false
C44	CE1	PHE- 111	4.2	0	Hydrophobic	false
C39	CD1	PHE- 111	4.16	0	Hydrophobic	false
C37	CB	PHE- 111	4.05	0	Hydrophobic	false
DuAr	DuAr	PHE- 111	3.91	0	Aromatic Face/Face	false
C44	CD1	TYR- 112	4.08	0	Hydrophobic	false
C43	CG2	VAL- 120	4	0	Hydrophobic	false
C42	CG1	VAL- 120	3.9	0	Hydrophobic	false
C52	CB	ALA- 217	4.48	0	Hydrophobic	false