scPDB - 3o6o entry

Protein Data Bank Entry:

PDB ID : 3o6o

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2010-07-29

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 83
ID:	Q389P1_TRYB2
AC:	Q389P1
Organism:	Trypanosoma brucei brucei
Reign:	Eukaryota
TaxID:	185431
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	25.174
Number of residues:	31
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.220	641.250

% Hydrophobic	% Polar
51.58	48.42
According to VolSite

Ligand :

HET Code:	94M
Formula:	C14H15ClN6O
Molecular weight:	318.761 g/mol
DrugBank ID:	DB12359
Buried Surface Area:	67.43 %
Polar Surface area:	91.74 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	3

Mass center Coordinates

X	Y	Z
6.93664	10.9311	8.282

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
CL6	CB	ALA- 40	3.81	0	Hydrophobic	false
N2	OD2	ASP- 78	2.87	150.47	H-Bond (Ligand Donor)	false
CL6	CG2	ILE- 81	3.25	0	Hydrophobic	false
CL6	CG	MET- 83	3.75	0	Hydrophobic	false
CAA	SD	MET- 83	3.72	0	Hydrophobic	false
CAC	CE	MET- 83	3.53	0	Hydrophobic	false
CAP	SD	MET- 83	3.85	0	Hydrophobic	false
CAN	CD1	LEU- 92	3.94	0	Hydrophobic	false
CAB	CE2	PHE- 123	4.27	0	Hydrophobic	false
CAC	CD1	PHE- 123	3.6	0	Hydrophobic	false
CAH	CB	PHE- 123	3.84	0	Hydrophobic	false
CAP	CB	PHE- 123	4.23	0	Hydrophobic	false
CAB	CZ	TYR- 124	4.23	0	Hydrophobic	false
CAA	CG1	VAL- 135	3.69	0	Hydrophobic	false
CAC	CG1	VAL- 135	4.15	0	Hydrophobic	false
CAA	CD2	TRP- 147	4.14	0	Hydrophobic	false
CAB	CZ2	TRP- 147	3.97	0	Hydrophobic	false
CAC	CD1	ILE- 171	3.9	0	Hydrophobic	false
N1	O	HOH- 245	3.12	169.78	H-Bond (Protein Donor)	false