scPDB - 2fwz entry

Protein Data Bank Entry:

PDB ID : 2fwz

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2006-02-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Heat shock protein HSP 90-alpha
ID:	HS90A_HUMAN
AC:	P07900
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	18.649
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.166	712.125

% Hydrophobic	% Polar
49.29	50.71
According to VolSite

Ligand :

HET Code:	H71
Formula:	C18H22IN6O2S
Molecular weight:	513.376 g/mol
DrugBank ID:	DB12638
Buried Surface Area:	55.25 %
Polar Surface area:	129.99 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
2.64461	10.5981	25.3891

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
C97	CD	LYS- 58	4.38	0	Hydrophobic	false
N6	OD2	ASP- 93	3.14	160.62	H-Bond (Ligand Donor)	false
C97	CG2	ILE- 96	4.42	0	Hydrophobic	false
C91	SD	MET- 98	3.96	0	Hydrophobic	false
C6'	SD	MET- 98	3.95	0	Hydrophobic	false
C'2	CD2	LEU- 103	4.3	0	Hydrophobic	false
C91	CD2	LEU- 107	3.35	0	Hydrophobic	false
C3'	CD1	LEU- 107	4.04	0	Hydrophobic	false
C'2	CZ	PHE- 138	3.41	0	Hydrophobic	false
I	CB	PHE- 138	4.49	0	Hydrophobic	false
S	CB	PHE- 138	3.54	0	Hydrophobic	false
DuAr	DuAr	PHE- 138	3.8	0	Aromatic Face/Face	false
I	CE2	TYR- 139	4.36	0	Hydrophobic	false
C'2	CG2	VAL- 150	4.22	0	Hydrophobic	false
C'2	CE2	TRP- 162	3.37	0	Hydrophobic	false
N1	OG1	THR- 184	3.4	140.38	H-Bond (Protein Donor)	false
N1	O	HOH- 1003	2.87	159.19	H-Bond (Ligand Donor)	false