scPDB - 1uyk entry

Protein Data Bank Entry:

PDB ID : 1uyk

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:	53.351
Number of residues:	32
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.157	725.625

% Hydrophobic	% Polar
53.95	46.05
According to VolSite

Ligand :

HET Code:	PUX
Formula:	C17H18FN5O2
Molecular weight:	343.356 g/mol
DrugBank ID:	DB04254
Buried Surface Area:	60.53 %
Polar Surface area:	88.08 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
2.521	11.1827	25.314

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
F	CB	ALA- 55	3.57	0	Hydrophobic	false
N5	OD2	ASP- 93	2.95	148.29	H-Bond (Ligand Donor)	false
F	CB	ILE- 96	4	0	Hydrophobic	false
C15	SD	MET- 98	3.87	0	Hydrophobic	false
F	CG	MET- 98	4.27	0	Hydrophobic	false
C6	SD	MET- 98	4.02	0	Hydrophobic	false
C7	CD2	LEU- 103	3.88	0	Hydrophobic	false
C4	CD1	LEU- 107	4.01	0	Hydrophobic	false
C3	CD1	LEU- 107	3.98	0	Hydrophobic	false
C16	CD2	LEU- 107	3.25	0	Hydrophobic	false
C7	CZ	PHE- 138	4.27	0	Hydrophobic	false
C2	CB	PHE- 138	3.35	0	Hydrophobic	false
DuAr	DuAr	PHE- 138	3.81	0	Aromatic Face/Face	false
C7	CG2	VAL- 150	4.5	0	Hydrophobic	false
C7	CE2	TRP- 162	3.37	0	Hydrophobic	false