scPDB - 2qg0 entry

Protein Data Bank Entry:

PDB ID : 2qg0

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2007-06-28

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:	10.219
Number of residues:	35
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.736	627.750

% Hydrophobic	% Polar
39.25	60.75
According to VolSite

Ligand :

HET Code:	A94
Formula:	C17H19N5O4S
Molecular weight:	389.429 g/mol
DrugBank ID:	DB07325
Buried Surface Area:	60.03 %
Polar Surface area:	144.67 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
19.1377	24.3959	14.5693

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
O19	ND2	ASN- 51	3.3	157.48	H-Bond (Protein Donor)	false
C24	CB	ASN- 51	3.91	0	Hydrophobic	false
C24	CB	ASP- 54	3.57	0	Hydrophobic	false
C9	CB	ALA- 55	3.85	0	Hydrophobic	false
C25	CB	ALA- 55	4.09	0	Hydrophobic	false
O12	NZ	LYS- 58	3.48	149.92	H-Bond (Protein Donor)	false
N8	OD2	ASP- 93	2.93	140	H-Bond (Ligand Donor)	false
C9	CG2	ILE- 96	3.77	0	Hydrophobic	false
C6	SD	MET- 98	3.52	0	Hydrophobic	false
C7	CE	MET- 98	3.85	0	Hydrophobic	false
C9	CG	MET- 98	3.78	0	Hydrophobic	false
C7	CD2	LEU- 107	4.09	0	Hydrophobic	false
C14	CD2	LEU- 107	4.24	0	Hydrophobic	false
C14	CB	PHE- 138	4.41	0	Hydrophobic	false
O19	N	PHE- 138	2.86	157.55	H-Bond (Protein Donor)	false
C14	CE2	TYR- 139	3.73	0	Hydrophobic	false
N4	O	HOH- 2002	2.99	148.11	H-Bond (Protein Donor)	false