scPDB - 2wi1 entry

Protein Data Bank Entry:

PDB ID : 2wi1

Resolution :2.300 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:	37.983
Number of residues:	28
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.532	462.375

% Hydrophobic	% Polar
43.07	56.93
According to VolSite

Ligand :

HET Code:	ZZ2
Formula:	C8H13N3O2
Molecular weight:	183.208 g/mol
DrugBank ID:	DB08786
Buried Surface Area:	60.05 %
Polar Surface area:	70.26 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
31.1873	9.40638	25.3362

Binding mode :

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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
C8	CB	ASP- 54	3.95	0	Hydrophobic	false
C8	CB	ALA- 55	4.03	0	Hydrophobic	false
N2	OD2	ASP- 93	3.08	144.9	H-Bond (Ligand Donor)	false
C6	CG2	ILE- 96	3.87	0	Hydrophobic	false
C5	SD	MET- 98	3.62	0	Hydrophobic	false
C6	CG	MET- 98	3.59	0	Hydrophobic	false
C1	CB	LEU- 107	4.24	0	Hydrophobic	false
C1	CB	PHE- 138	4.36	0	Hydrophobic	false
N3	O	HOH- 2094	2.93	157.41	H-Bond (Ligand Donor)	false