scPDB - 3omu entry

Protein Data Bank Entry:

PDB ID : 3omu

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2010-08-27

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	16 %
B	84 %

Ligand binding site composition:

B-Factor:	31.423
Number of residues:	48
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.048	2743.875

% Hydrophobic	% Polar
36.16	63.84
According to VolSite

Ligand :

HET Code:	IBD
Formula:	C21H26Cl2N5O2S
Molecular weight:	483.434 g/mol
DrugBank ID:	-
Buried Surface Area:	63.31 %
Polar Surface area:	122.81 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
17.8682	4.48284	14.5659

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
SAT	CB	ALA- 41	3.72	0	Hydrophobic	false
NAD	OD2	ASP- 79	2.96	159.27	H-Bond (Ligand Donor)	false
CAA	CG2	ILE- 82	3.72	0	Hydrophobic	false
SAT	CG2	ILE- 82	3.78	0	Hydrophobic	false
NAR	O	GLY- 83	2.94	141.27	H-Bond (Ligand Donor)	false
C5	CE	MET- 84	3.84	0	Hydrophobic	false
SAT	CG	MET- 84	3.88	0	Hydrophobic	false
CBA	CE	MET- 84	4.42	0	Hydrophobic	false
CLAG	CE	MET- 84	3.37	0	Hydrophobic	false
OAE	ND2	ASN- 92	3	151.43	H-Bond (Protein Donor)	false
NBE	OD1	ASN- 92	3.34	141.53	H-Bond (Ligand Donor)	false
CAW	CB	ASN- 92	4.17	0	Hydrophobic	false
CAH	CD1	LEU- 93	3.23	0	Hydrophobic	false
CAB	CG2	ILE- 96	3.94	0	Hydrophobic	false
CAC	CG2	ILE- 96	4.22	0	Hydrophobic	false
CAB	CB	ALA- 97	4.19	0	Hydrophobic	false
CAA	CG	GLN- 119	4.42	0	Hydrophobic	false
CLAG	CD1	PHE- 124	3.91	0	Hydrophobic	false
CAH	CB	PHE- 124	3.65	0	Hydrophobic	false
CLAG	CG1	VAL- 136	4.27	0	Hydrophobic	false
CLAG	CD1	ILE- 172	4.12	0	Hydrophobic	false
N3	O	HOH- 219	2.96	161.56	H-Bond (Protein Donor)	false
OAS	O	HOH- 222	3.27	123.83	H-Bond (Protein Donor)	false