scPDB - 3o0i entry

Protein Data Bank Entry:

PDB ID : 3o0i

Resolution :1.470 Å

Experimental Method : X-ray

Deposition Date : 2010-07-19

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:	16.620
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.255	745.875

% Hydrophobic	% Polar
52.94	47.06
According to VolSite

Ligand :

HET Code:	P54
Formula:	C18H19N5S
Molecular weight:	337.442 g/mol
DrugBank ID:	-
Buried Surface Area:	55.96 %
Polar Surface area:	94.92 Å2

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

Mass center Coordinates

X	Y	Z
-1.95183	-10.8315	-24.0343

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
C1	CB	ASN- 51	4.19	0	Hydrophobic	false
N11	OD2	ASP- 93	3.01	156.66	H-Bond (Ligand Donor)	false
C14	CG2	ILE- 96	4.12	0	Hydrophobic	false
C1	SD	MET- 98	4.22	0	Hydrophobic	false
C18	SD	MET- 98	4.04	0	Hydrophobic	false
C13	CD2	LEU- 107	4.21	0	Hydrophobic	false
C22	CB	LEU- 107	3.76	0	Hydrophobic	false
C23	CB	LEU- 107	3.96	0	Hydrophobic	false
C20	CD1	LEU- 107	3.93	0	Hydrophobic	false
C18	CB	PHE- 138	4.35	0	Hydrophobic	false
C24	CE2	PHE- 138	4.29	0	Hydrophobic	false
C21	CB	PHE- 138	3.53	0	Hydrophobic	false
DuAr	DuAr	PHE- 138	3.81	0	Aromatic Face/Face	false
C23	CE2	TYR- 139	4.25	0	Hydrophobic	false
C24	CE2	TRP- 162	3.67	0	Hydrophobic	false
N5	O	HOH- 284	2.88	165.07	H-Bond (Protein Donor)	false