scPDB - 2bt0 entry

Protein Data Bank Entry:

PDB ID : 2bt0

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2005-05-24

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
B	100 %

Ligand binding site composition:

B-Factor:	18.022
Number of residues:	35
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.719	583.875

% Hydrophobic	% Polar
40.46	59.54
According to VolSite

Ligand :

HET Code:	CT5
Formula:	C20H20N2O4
Molecular weight:	352.384 g/mol
DrugBank ID:	DB07594
Buried Surface Area:	60.97 %
Polar Surface area:	87.6 Å2

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

Mass center Coordinates

X	Y	Z
2.25342	-34.7737	-49.5169

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
C15	CB	ASN- 51	4.42	0	Hydrophobic	false
C13	CB	ASN- 51	3.49	0	Hydrophobic	false
C9	CB	ALA- 55	4.31	0	Hydrophobic	false
O24	OD2	ASP- 93	2.66	148.28	H-Bond (Ligand Donor)	false
C7	CG2	ILE- 96	3.69	0	Hydrophobic	false
N5	O	GLY- 97	3.01	125.89	H-Bond (Ligand Donor)	false
C7	CG	MET- 98	4.14	0	Hydrophobic	false
C27	CE	MET- 98	4.43	0	Hydrophobic	false
C20	SD	MET- 98	3.9	0	Hydrophobic	false
C10	CE	MET- 98	3.58	0	Hydrophobic	false
C22	CB	ASN- 106	3.82	0	Hydrophobic	false
C27	CD2	LEU- 107	3.53	0	Hydrophobic	false
C26	CD1	PHE- 138	3.44	0	Hydrophobic	false
C27	CE1	PHE- 138	3.21	0	Hydrophobic	false
C27	CG2	VAL- 150	4.19	0	Hydrophobic	false
N3	OG1	THR- 184	3.16	137.35	H-Bond (Protein Donor)	false
C11	CG2	THR- 184	3.91	0	Hydrophobic	false
C9	CG2	THR- 184	3.78	0	Hydrophobic	false
C27	CG2	VAL- 186	4.3	0	Hydrophobic	false
C13	CG2	VAL- 186	4.02	0	Hydrophobic	false