scPDB - 2qg2 entry

Protein Data Bank Entry:

PDB ID : 2qg2

Resolution :1.800 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:	23.897
Number of residues:	39
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.196	691.875

% Hydrophobic	% Polar
53.17	46.83
According to VolSite

Ligand :

HET Code:	A91
Formula:	C17H15N5O2
Molecular weight:	321.333 g/mol
DrugBank ID:	DB07324
Buried Surface Area:	63.58 %
Polar Surface area:	93.37 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	2
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
3.59017	33.9466	24.509

Binding mode :

What is Poseview ?

2D View
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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
C16	CB	ASN- 51	4.3	0	Hydrophobic	false
C23	CB	ALA- 55	3.75	0	Hydrophobic	false
N24	OD2	ASP- 93	2.86	152.15	H-Bond (Ligand Donor)	false
C23	CG2	ILE- 96	3.67	0	Hydrophobic	false
C1	CE	MET- 98	4.37	0	Hydrophobic	false
C18	CG	MET- 98	3.93	0	Hydrophobic	false
C23	CG	MET- 98	3.73	0	Hydrophobic	false
C1	CD2	LEU- 103	3.8	0	Hydrophobic	false
C14	CB	LEU- 107	4.29	0	Hydrophobic	false
C9	CG	LEU- 107	4.05	0	Hydrophobic	false
C13	CB	ALA- 111	4.03	0	Hydrophobic	false
C1	CZ	PHE- 138	4.15	0	Hydrophobic	false
C9	CB	PHE- 138	3.71	0	Hydrophobic	false
C1	CG2	VAL- 150	3.8	0	Hydrophobic	false
C1	CD2	TRP- 162	3.41	0	Hydrophobic	false
N20	O	HOH- 302	2.71	165.67	H-Bond (Protein Donor)	false
O6	O	HOH- 306	2.67	179.96	H-Bond (Protein Donor)	false