scPDB - 2h55 entry

Protein Data Bank Entry:

PDB ID : 2h55

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2006-05-25

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:	25.615
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.361	712.125

% Hydrophobic	% Polar
54.50	45.50
According to VolSite

Ligand :

HET Code:	DZ8
Formula:	C19H23FIN6O2
Molecular weight:	513.328 g/mol
DrugBank ID:	-
Buried Surface Area:	55.83 %
Polar Surface area:	104.69 Å2

Number of
H-Bond Acceptors:	6
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
2.52762	10.5532	25.2716

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
F2	CB	ALA- 55	3.48	0	Hydrophobic	false
C96	CD	LYS- 58	4.29	0	Hydrophobic	false
C95	CD	LYS- 58	4.33	0	Hydrophobic	false
N6	OD2	ASP- 93	3.1	160.06	H-Bond (Ligand Donor)	false
F2	CG2	ILE- 96	3.39	0	Hydrophobic	false
C91	SD	MET- 98	3.85	0	Hydrophobic	false
F2	CG	MET- 98	3.96	0	Hydrophobic	false
C6'	SD	MET- 98	3.87	0	Hydrophobic	false
C7'	CD2	LEU- 103	3.76	0	Hydrophobic	false
C92	CD2	LEU- 107	3.7	0	Hydrophobic	false
C91	CD1	LEU- 107	3.6	0	Hydrophobic	false
C3'	CD1	LEU- 107	3.79	0	Hydrophobic	false
C7'	CZ	PHE- 138	4.03	0	Hydrophobic	false
I	CB	PHE- 138	4.36	0	Hydrophobic	false
C2'	CB	PHE- 138	3.63	0	Hydrophobic	false
DuAr	DuAr	PHE- 138	3.73	0	Aromatic Face/Face	false
I	CE2	TYR- 139	4.45	0	Hydrophobic	false
C7'	CG2	VAL- 150	4.26	0	Hydrophobic	false
C7'	CE2	TRP- 162	3.45	0	Hydrophobic	false
N1	O	HOH- 1003	2.84	166.22	H-Bond (Protein Donor)	false