scPDB - 4lht entry

Protein Data Bank Entry:

PDB ID : 4lht

Resolution :2.140 Å

Experimental Method : X-ray

Deposition Date : 2013-07-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	1,8-cineole 2-endo-monooxygenase
ID:	CINA_CITBR
AC:	Q8VQF6
Organism:	Citrobacter braakii
Reign:	Bacteria
TaxID:	57706
EC Number:	1.14.13.156

Chains:

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

Ligand binding site composition:

B-Factor:	20.405
Number of residues:	20
Including
Standard Amino Acids:	19
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.675	776.250

% Hydrophobic	% Polar
58.26	41.74
According to VolSite

Ligand :

HET Code:	CNL
Formula:	C10H18O
Molecular weight:	154.249 g/mol
DrugBank ID:	DB03852
Buried Surface Area:	73.99 %
Polar Surface area:	9.23 Å2

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

Mass center Coordinates

X	Y	Z
48.842	9.96136	-8.19891

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
C4	CG2	VAL- 76	4.06	0	Hydrophobic	false
C5	CG2	THR- 77	4.14	0	Hydrophobic	false
C5	CD1	LEU- 88	4.46	0	Hydrophobic	false
C3	CB	ALA- 91	4	0	Hydrophobic	false
C6	CG1	ILE- 234	4.41	0	Hydrophobic	false
C7	CG1	ILE- 234	4.32	0	Hydrophobic	false
C7	CB	LEU- 237	4.09	0	Hydrophobic	false
O	ND2	ASN- 242	2.93	152.45	H-Bond (Protein Donor)	false
C9	CB	ALA- 285	3.7	0	Hydrophobic	false
C9	CG1	VAL- 287	3.69	0	Hydrophobic	false
C10	CG2	VAL- 386	4.05	0	Hydrophobic	false