scPDB - 3lg5 entry

Protein Data Bank Entry:

PDB ID : 3lg5

Resolution :1.640 Å

Experimental Method : X-ray

Deposition Date : 2010-01-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Epi-isozizaene synthase
ID:	CYC1_STRCO
AC:	Q9K499
Organism:	Streptomyces coelicolor / M145)
Reign:	Bacteria
TaxID:	100226
EC Number:	4.2.3.37

Chains:

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

Ligand binding site composition:

B-Factor:	9.177
Number of residues:	30
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	3
Water Molecules:	0
Cofactors:
Metals:	MG MG MG

Cavity properties

Ligandability	Volume (Å3)
0.239	303.750

% Hydrophobic	% Polar
52.22	47.78
According to VolSite

Ligand :

HET Code:	BTM
Formula:	C13H22N
Molecular weight:	192.320 g/mol
DrugBank ID:	-
Buried Surface Area:	70.36 %
Polar Surface area:	0 Å2

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

Mass center Coordinates

X	Y	Z
5.08957	0.495357	18.351

Binding mode :

What is Poseview ?

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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
C10	CD2	LEU- 72	4.11	0	Hydrophobic	false
C11	SD	MET- 73	3.75	0	Hydrophobic	false
C11	CB	SER- 92	3.53	0	Hydrophobic	false
C7	CD2	PHE- 95	4.13	0	Hydrophobic	false
C12	CB	PHE- 95	3.78	0	Hydrophobic	false
C3	CE2	PHE- 96	3.97	0	Hydrophobic	false
C7	CD2	PHE- 96	4.24	0	Hydrophobic	false
C12	CE1	PHE- 96	3.48	0	Hydrophobic	false
C7	CB	ASP- 99	4.09	0	Hydrophobic	false
C5	CB	ALA- 198	4.09	0	Hydrophobic	false
C3	CB	ASN- 240	4.4	0	Hydrophobic	false
C5	CB	ASN- 240	4	0	Hydrophobic	false
C3	CE2	PHE- 332	4.26	0	Hydrophobic	false