scPDB - 2xjj entry

Protein Data Bank Entry:

PDB ID : 2xjj

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2010-07-06

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:	19.188
Number of residues:	29
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.018	573.750

% Hydrophobic	% Polar
43.53	56.47
According to VolSite

Ligand :

HET Code:	L81
Formula:	C19H20N2O2
Molecular weight:	308.374 g/mol
DrugBank ID:	-
Buried Surface Area:	64.92 %
Polar Surface area:	52.57 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	2
Rings:	4
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	1

Mass center Coordinates

X	Y	Z
18.6473	19.203	-21.389

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
C3	CD2	LEU- 48	3.8	0	Hydrophobic	false
C21	CB	ASN- 51	3.58	0	Hydrophobic	false
C20	CB	SER- 52	4.44	0	Hydrophobic	false
C15	CB	ASP- 54	3.66	0	Hydrophobic	false
C18	CB	ALA- 55	4.06	0	Hydrophobic	false
C11	CB	ALA- 55	3.81	0	Hydrophobic	false
C13	CD	LYS- 58	3.62	0	Hydrophobic	false
O19	OD1	ASP- 93	3.32	120.29	H-Bond (Ligand Donor)	false
O19	OD2	ASP- 93	2.61	152.04	H-Bond (Ligand Donor)	false
C12	CG2	ILE- 96	3.57	0	Hydrophobic	false
C1	CE	MET- 98	4.38	0	Hydrophobic	false
C5	CE	MET- 98	3.71	0	Hydrophobic	false
C1	CD1	LEU- 107	3.87	0	Hydrophobic	false
C19	CD2	LEU- 107	3.89	0	Hydrophobic	false
C1	CE1	PHE- 138	3.86	0	Hydrophobic	false
C3	CD1	PHE- 138	3.58	0	Hydrophobic	false
C1	CG1	VAL- 150	4.02	0	Hydrophobic	false
O8	OG1	THR- 184	2.67	134.7	H-Bond (Protein Donor)	false
C18	CB	THR- 184	3.5	0	Hydrophobic	false
C20	CG2	THR- 184	3.69	0	Hydrophobic	false
C1	CG2	VAL- 186	4.28	0	Hydrophobic	false
C3	CG2	VAL- 186	4.09	0	Hydrophobic	false
C21	CG2	VAL- 186	4.16	0	Hydrophobic	false