scPDB - 2ye9 entry

Protein Data Bank Entry:

PDB ID : 2ye9

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2011-03-25

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:	27.615
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.066	361.125

% Hydrophobic	% Polar
40.19	59.81
According to VolSite

Ligand :

HET Code:	2D4
Formula:	C20H15NO4S2
Molecular weight:	397.467 g/mol
DrugBank ID:	-
Buried Surface Area:	66.23 %
Polar Surface area:	123.25 Å2

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

Mass center Coordinates

X	Y	Z
32.983	8.98659	24.6868

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
C12	CB	ASN- 51	3.99	0	Hydrophobic	false
S2	CB	ASP- 54	4.31	0	Hydrophobic	false
C7	CB	ALA- 55	4.35	0	Hydrophobic	false
C16	CB	ALA- 55	3.6	0	Hydrophobic	false
O4	OD2	ASP- 93	2.82	176.73	H-Bond (Ligand Donor)	false
C16	CG2	ILE- 96	3.71	0	Hydrophobic	false
C15	CG	MET- 98	3.66	0	Hydrophobic	false
C17	SD	MET- 98	3.86	0	Hydrophobic	false
C4	CE	MET- 98	3.92	0	Hydrophobic	false
C19	CB	LEU- 107	3.39	0	Hydrophobic	false
C19	CG2	THR- 109	4.27	0	Hydrophobic	false
C18	CD1	PHE- 138	3.38	0	Hydrophobic	false
C20	CB	PHE- 138	3.55	0	Hydrophobic	false
C7	CG2	THR- 184	3.8	0	Hydrophobic	false
C13	CG2	THR- 184	3.46	0	Hydrophobic	false
C14	CG2	VAL- 186	3.68	0	Hydrophobic	false
O4	O	HOH- 2070	3.02	134.95	H-Bond (Protein Donor)	false