scPDB - 2xhr entry

Protein Data Bank Entry:

PDB ID : 2xhr

Resolution :2.200 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:	46.186
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.646	546.750

% Hydrophobic	% Polar
39.51	60.49
According to VolSite

Ligand :

HET Code:	C0P
Formula:	C16H18Cl3N4O2
Molecular weight:	404.699 g/mol
DrugBank ID:	-
Buried Surface Area:	63.65 %
Polar Surface area:	74.7 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
2.14744	9.73496	25.0869

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
CL5	CB	ALA- 55	3.62	0	Hydrophobic	false
N1	OD2	ASP- 93	2.81	157.67	H-Bond (Ligand Donor)	false
CL5	CG2	ILE- 96	3.88	0	Hydrophobic	false
CL5	CG	MET- 98	3.95	0	Hydrophobic	false
C6	CE	MET- 98	3.62	0	Hydrophobic	false
CL26	CE	MET- 98	3.62	0	Hydrophobic	false
C25	CE	MET- 98	4.19	0	Hydrophobic	false
C18	CB	ASN- 106	4.04	0	Hydrophobic	false
C24	CD2	LEU- 107	3.91	0	Hydrophobic	false
CL23	CD1	LEU- 107	3.76	0	Hydrophobic	false
C25	CD1	LEU- 107	4.1	0	Hydrophobic	false
C18	CG1	ILE- 110	3.43	0	Hydrophobic	false
C20	CG1	ILE- 110	3.42	0	Hydrophobic	false
C20	CB	ALA- 111	4.01	0	Hydrophobic	false
CL23	CB	PHE- 138	3.58	0	Hydrophobic	false
CL26	CD1	PHE- 138	3.77	0	Hydrophobic	false
C24	CB	PHE- 138	3.38	0	Hydrophobic	false
CL23	CE2	TYR- 139	3.92	0	Hydrophobic	false
CL26	CG1	VAL- 150	3.88	0	Hydrophobic	false
CL26	CG2	THR- 184	4.42	0	Hydrophobic	false
CL26	CG2	VAL- 186	4.34	0	Hydrophobic	false
O12	O	HOH- 2044	3.25	145.46	H-Bond (Protein Donor)	false
N3	O	HOH- 2058	2.82	164.68	H-Bond (Protein Donor)	false