scPDB - 3hek entry

Protein Data Bank Entry:

PDB ID : 3hek

Resolution :1.950 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
B	100 %

Ligand binding site composition:

B-Factor:	24.900
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.096	604.125

% Hydrophobic	% Polar
41.34	58.66
According to VolSite

Ligand :

HET Code:	BD0
Formula:	C22H23ClF2N2O3
Molecular weight:	436.879 g/mol
DrugBank ID:	-
Buried Surface Area:	66.06 %
Polar Surface area:	64.01 Å2

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

Mass center Coordinates

X	Y	Z
32.5637	-0.310167	16.0274

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
O5	O	HOH- 2	3.05	157.1	H-Bond (Protein Donor)	false
C3	CB	ASN- 51	3.67	0	Hydrophobic	false
C2	CB	ASN- 51	3.38	0	Hydrophobic	false
C30	CB	ASN- 51	3.93	0	Hydrophobic	false
C4	CB	ALA- 55	4.15	0	Hydrophobic	false
C15	CB	ALA- 55	4.05	0	Hydrophobic	false
C14	CD	LYS- 58	3.99	0	Hydrophobic	false
O5	OD2	ASP- 93	2.71	150.15	H-Bond (Ligand Donor)	false
C14	CG2	ILE- 96	3.8	0	Hydrophobic	false
C7	CE	MET- 98	3.66	0	Hydrophobic	false
C19	CB	ASN- 106	4.28	0	Hydrophobic	false
C24	CD2	LEU- 107	3.28	0	Hydrophobic	false
CL9	CD2	LEU- 107	4.15	0	Hydrophobic	false
F26	CG1	VAL- 136	4.1	0	Hydrophobic	false
F27	CB	VAL- 136	4.04	0	Hydrophobic	false
CL9	CD1	PHE- 138	3.47	0	Hydrophobic	false
F27	CB	PHE- 138	3.6	0	Hydrophobic	false
F27	CE2	TYR- 139	3.41	0	Hydrophobic	false
C4	CB	THR- 184	3.63	0	Hydrophobic	false
C3	CG2	THR- 184	3.88	0	Hydrophobic	false
O11	OG1	THR- 184	2.56	141.13	H-Bond (Protein Donor)	false
C2	CG2	VAL- 186	4.21	0	Hydrophobic	false
N22	O	HOH- 241	2.78	160.89	H-Bond (Ligand Donor)	false