scPDB - 3ied entry

Protein Data Bank Entry:

PDB ID : 3ied

Resolution :2.010 Å

Experimental Method : X-ray

Deposition Date : 2009-07-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	HSP90
ID:	Q8IL32_PLAF7
AC:	Q8IL32
Organism:	Plasmodium falciparum
Reign:	Eukaryota
TaxID:	36329
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	37.762
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.734	523.125

% Hydrophobic	% Polar
41.29	58.71
According to VolSite

Ligand :

HET Code:	AN2
Formula:	C10H14N6O9P2
Molecular weight:	424.200 g/mol
DrugBank ID:	-
Buried Surface Area:	48.32 %
Polar Surface area:	263.66 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
27.8213	38.7005	15.787

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
O1A	ND2	ASN- 133	2.82	149.54	H-Bond (Protein Donor)	false
N6	OD2	ASP- 202	2.9	168.18	H-Bond (Ligand Donor)	false
C1'	SD	MET- 207	3.77	0	Hydrophobic	false
C4'	CB	ASN- 215	3.81	0	Hydrophobic	false
C1'	CB	ASN- 215	4.3	0	Hydrophobic	false
C5'	CD2	LEU- 216	4.38	0	Hydrophobic	false
C5'	CG	GLN- 221	4.49	0	Hydrophobic	false
O1A	N	PHE- 248	2.87	163.35	H-Bond (Protein Donor)	false
O2A	O	HOH- 512	2.68	159.56	H-Bond (Protein Donor)	false