scPDB - 2wi5 entry

Protein Data Bank Entry:

PDB ID : 2wi5

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2009-05-08

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:	33.331
Number of residues:	36
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.323	509.625

% Hydrophobic	% Polar
35.76	64.24
According to VolSite

Ligand :

HET Code:	ZZ5
Formula:	C17H15N5O2S
Molecular weight:	353.398 g/mol
DrugBank ID:	DB08788
Buried Surface Area:	70.34 %
Polar Surface area:	169.28 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
33.1431	9.58936	24.9594

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
N19	ND2	ASN- 51	2.71	157.95	H-Bond (Protein Donor)	false
C6	CB	ASN- 51	3.58	0	Hydrophobic	false
S7	CB	ALA- 55	3.83	0	Hydrophobic	false
N18	OD2	ASP- 93	3.11	141.65	H-Bond (Ligand Donor)	false
S7	CG2	ILE- 96	3.91	0	Hydrophobic	false
S7	CG	MET- 98	3.6	0	Hydrophobic	false
C1	CE	MET- 98	3.59	0	Hydrophobic	false
C12	CB	LEU- 107	3.53	0	Hydrophobic	false
C24	CB	THR- 109	3.66	0	Hydrophobic	false
C22	CB	THR- 109	3.68	0	Hydrophobic	false
C25	CB	ALA- 111	3.89	0	Hydrophobic	false
C24	CB	VAL- 136	4.42	0	Hydrophobic	false
C25	CG1	VAL- 136	3.85	0	Hydrophobic	false
C12	CB	PHE- 138	3.87	0	Hydrophobic	false
C22	CB	PHE- 138	3.61	0	Hydrophobic	false
C24	CG	PHE- 138	4.02	0	Hydrophobic	false
C25	CB	PHE- 138	4.34	0	Hydrophobic	false
C24	CD2	TYR- 139	3.57	0	Hydrophobic	false
C25	CE1	TYR- 139	4.38	0	Hydrophobic	false
N8	O	HOH- 2098	3.32	148.39	H-Bond (Protein Donor)	false