scPDB - 1uye entry

Protein Data Bank Entry:

PDB ID : 1uye

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2004-03-02

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:	31.190
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.277	870.750

% Hydrophobic	% Polar
48.45	51.55
According to VolSite

Ligand :

HET Code:	PU9
Formula:	C20H22ClN5O3
Molecular weight:	415.873 g/mol
DrugBank ID:	DB04505
Buried Surface Area:	61.88 %
Polar Surface area:	97.31 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
3.31197	11.4454	24.682

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
C6	CB	ASN- 51	4.46	0	Hydrophobic	false
N5	OD2	ASP- 93	2.78	155.8	H-Bond (Ligand Donor)	false
CL	CE	MET- 98	3.69	0	Hydrophobic	false
C7	SD	MET- 98	3.73	0	Hydrophobic	false
C13	SD	MET- 98	4.09	0	Hydrophobic	false
C20	CD2	LEU- 103	4.33	0	Hydrophobic	false
C16	CB	LEU- 107	4.21	0	Hydrophobic	false
C18	CB	LEU- 107	4.18	0	Hydrophobic	false
C7	CD1	LEU- 107	3.69	0	Hydrophobic	false
C8	CD2	LEU- 107	3.82	0	Hydrophobic	false
C18	CB	ALA- 111	3.68	0	Hydrophobic	false
CL	CE1	PHE- 138	3.47	0	Hydrophobic	false
C20	CZ	PHE- 138	3.78	0	Hydrophobic	false
C19	CE2	PHE- 138	4.01	0	Hydrophobic	false
C6	CB	PHE- 138	3.63	0	Hydrophobic	false
C12	CB	PHE- 138	3.59	0	Hydrophobic	false
C14	CB	PHE- 138	3.62	0	Hydrophobic	false
DuAr	DuAr	PHE- 138	3.82	0	Aromatic Face/Face	false
C19	CZ	TYR- 139	3.94	0	Hydrophobic	false
C18	CE2	TYR- 139	3.88	0	Hydrophobic	false
CL	CG2	VAL- 150	4.2	0	Hydrophobic	false
C20	CG2	VAL- 150	3.74	0	Hydrophobic	false
C20	CE3	TRP- 162	3.33	0	Hydrophobic	false
C19	CZ2	TRP- 162	3.76	0	Hydrophobic	false
CL	CG2	VAL- 186	4.31	0	Hydrophobic	false
N2	O	HOH- 2275	2.61	169.8	H-Bond (Protein Donor)	false