scPDB - 2yjx entry

Protein Data Bank Entry:

PDB ID : 2yjx

Resolution :1.830 Å

Experimental Method : X-ray

Deposition Date : 2011-05-24

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:	11.613
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.386	759.375

% Hydrophobic	% Polar
56.44	43.56
According to VolSite

Ligand :

HET Code:	YJX
Formula:	C18H14N4O
Molecular weight:	302.330 g/mol
DrugBank ID:	-
Buried Surface Area:	72.31 %
Polar Surface area:	61.88 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	1
Rings:	5
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
8.19643	13.346	-24.0721

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
C20	CG2	ILE- 26	4.16	0	Hydrophobic	false
N12	O	LEU- 103	2.59	143.51	H-Bond (Ligand Donor)	false
C6	CD2	LEU- 103	3.79	0	Hydrophobic	false
C18	CB	LEU- 107	4.46	0	Hydrophobic	false
C6	CD1	LEU- 107	4.16	0	Hydrophobic	false
C8	CB	LEU- 107	3.69	0	Hydrophobic	false
C7	CD2	LEU- 107	3.97	0	Hydrophobic	false
C19	CG2	ILE- 110	4.08	0	Hydrophobic	false
C20	CB	ALA- 111	3.67	0	Hydrophobic	false
C8	CB	ALA- 111	3.95	0	Hydrophobic	false
C19	CG1	VAL- 136	4.08	0	Hydrophobic	false
C13	CZ	PHE- 138	3.98	0	Hydrophobic	false
C14	CB	PHE- 138	3.73	0	Hydrophobic	false
N11	OH	TYR- 139	2.64	158.1	H-Bond (Protein Donor)	false
C13	CG2	VAL- 150	3.94	0	Hydrophobic	false
C6	CE2	TRP- 162	3.51	0	Hydrophobic	false
C13	CD2	TRP- 162	3.62	0	Hydrophobic	false