scPDB - 2xht entry

Protein Data Bank Entry:

PDB ID : 2xht

Resolution :2.270 Å

Experimental Method : X-ray

Deposition Date : 2010-06-21

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:	27.852
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.553	519.750

% Hydrophobic	% Polar
38.96	61.04
According to VolSite

Ligand :

HET Code:	C0Y
Formula:	C15H21NO3
Molecular weight:	263.332 g/mol
DrugBank ID:	-
Buried Surface Area:	71.45 %
Polar Surface area:	49.77 Å2

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

Mass center Coordinates

X	Y	Z
7.57437	-4.40658	10.2963

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
C4	CB	ASN- 51	3.49	0	Hydrophobic	false
C10	CB	ASN- 51	3.48	0	Hydrophobic	false
C9	CB	SER- 52	4.32	0	Hydrophobic	false
C18	CB	ASP- 54	4.19	0	Hydrophobic	false
C16	CB	ALA- 55	3.89	0	Hydrophobic	false
C18	CB	ALA- 55	3.8	0	Hydrophobic	false
C8	CB	ALA- 55	3.99	0	Hydrophobic	false
C16	CD	LYS- 58	3.74	0	Hydrophobic	false
C18	CD	LYS- 58	4.46	0	Hydrophobic	false
O17	NZ	LYS- 58	2.84	166.08	H-Bond (Protein Donor)	false
C1	SD	MET- 98	4.16	0	Hydrophobic	false
C6	CE	MET- 98	3.8	0	Hydrophobic	false
C1	CD2	LEU- 107	3.87	0	Hydrophobic	false
C3	CD1	LEU- 107	4.02	0	Hydrophobic	false
C3	CE1	PHE- 138	3.23	0	Hydrophobic	false
C4	CD1	PHE- 138	3.35	0	Hydrophobic	false
C3	CG2	VAL- 150	4.29	0	Hydrophobic	false
O13	OG1	THR- 184	2.63	154.72	H-Bond (Protein Donor)	false
C8	CB	THR- 184	3.69	0	Hydrophobic	false
C9	CG2	THR- 184	3.97	0	Hydrophobic	false
C3	CG2	VAL- 186	3.99	0	Hydrophobic	false
C10	CG2	VAL- 186	4.28	0	Hydrophobic	false