scPDB - 1uym entry

Protein Data Bank Entry:

PDB ID : 1uym

Resolution :2.450 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-beta
ID:	HS90B_HUMAN
AC:	P08238
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:	52.089
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.224	810.000

% Hydrophobic	% Polar
48.75	51.25
According to VolSite

Ligand :

HET Code:	PU3
Formula:	C19H25N5O3
Molecular weight:	371.433 g/mol
DrugBank ID:	DB02754
Buried Surface Area:	60.61 %
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
3.60752	11.1344	24.759

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
C9	CB	ASN- 51	4.29	0	Hydrophobic	false
N5	OD2	ASP- 93	2.66	160.87	H-Bond (Ligand Donor)	false
C8	SD	MET- 98	4.45	0	Hydrophobic	false
C15	SD	MET- 98	3.96	0	Hydrophobic	false
C2	SD	MET- 98	3.97	0	Hydrophobic	false
C8	CD2	LEU- 103	3.89	0	Hydrophobic	false
C15	CD1	LEU- 107	3.59	0	Hydrophobic	false
C17	CD2	LEU- 107	3.85	0	Hydrophobic	false
C3	CD1	LEU- 107	3.68	0	Hydrophobic	false
C19	CB	ALA- 111	3.68	0	Hydrophobic	false
C7	CE2	PHE- 138	3.85	0	Hydrophobic	false
C8	CZ	PHE- 138	3.56	0	Hydrophobic	false
C6	CB	PHE- 138	3.49	0	Hydrophobic	false
C1	CB	PHE- 138	3.59	0	Hydrophobic	false
C19	CE2	TYR- 139	3.95	0	Hydrophobic	false
C7	CZ	TYR- 139	3.85	0	Hydrophobic	false
C8	CG2	VAL- 150	3.5	0	Hydrophobic	false
C7	CZ2	TRP- 162	3.86	0	Hydrophobic	false
C8	CD2	TRP- 162	3.9	0	Hydrophobic	false