scPDB - 3wha entry

Protein Data Bank Entry:

PDB ID : 3wha

Resolution :1.300 Å

Experimental Method : X-ray

Deposition Date : 2013-08-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:	9.320	9.320	9.320	0.000	9.320	1

List of CHEMBLId :

CHEMBL3104289

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:	11.291
Number of residues:	36
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.446	536.625

% Hydrophobic	% Polar
36.48	63.52
According to VolSite

Ligand :

HET Code:	WHA
Formula:	C19H18ClN5O2S
Molecular weight:	415.897 g/mol
DrugBank ID:	-
Buried Surface Area:	62.89 %
Polar Surface area:	142.31 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	4
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-28.0929	21.6126	-20.5678

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
S24	CB	ALA- 55	3.83	0	Hydrophobic	false
C27	CD	LYS- 58	4.24	0	Hydrophobic	false
O29	NZ	LYS- 58	2.9	167.44	H-Bond (Protein Donor)	false
N19	OD2	ASP- 93	2.87	154.98	H-Bond (Ligand Donor)	false
C27	CG2	ILE- 96	3.54	0	Hydrophobic	false
S24	CG2	ILE- 96	3.96	0	Hydrophobic	false
CL1	CE	MET- 98	3.8	0	Hydrophobic	false
C12	CE	MET- 98	4.33	0	Hydrophobic	false
C25	CG	MET- 98	3.47	0	Hydrophobic	false
C1	CG	LEU- 107	4.12	0	Hydrophobic	false
CL1	CD1	LEU- 107	4.03	0	Hydrophobic	false
C11	CD1	LEU- 107	3.33	0	Hydrophobic	false
CL1	CD1	PHE- 138	3.81	0	Hydrophobic	false
C11	CB	PHE- 138	3.53	0	Hydrophobic	false
C1	CB	PHE- 138	3.53	0	Hydrophobic	false
C1	CE2	TYR- 139	3.75	0	Hydrophobic	false
CL1	CG1	VAL- 150	4	0	Hydrophobic	false
CL1	CG2	THR- 184	4.25	0	Hydrophobic	false
CL1	CG2	VAL- 186	4.3	0	Hydrophobic	false
O2	O	HOH- 403	2.84	179.97	H-Bond (Protein Donor)	false
N22	O	HOH- 410	2.97	152.5	H-Bond (Protein Donor)	false