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sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

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Protein Data Bank Entry:

3oab

2.300 Å

X-ray

2010-08-05

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Geranyl diphosphate synthase large subunit
ID:Q9SBR3_MENPI
AC:Q9SBR3
Organism:Mentha piperita
Reign:Eukaryota
TaxID:34256
EC Number:/


Chains:

Chain Name:Percentage of Residues
within binding site
D100 %


Ligand binding site composition:

B-Factor:42.613
Number of residues:27
Including
Standard Amino Acids: 22
Non Standard Amino Acids: 3
Water Molecules: 2
Cofactors:
Metals: MG MG

Cavity properties

LigandabilityVolume (Å3)
0.224722.250

% Hydrophobic% Polar
43.9356.07
According to VolSite

Ligand :
3oab_3 Structure
HET Code: DST
Formula: C5H11O6P2S
Molecular weight: 261.150 g/mol
DrugBank ID: DB02270
Buried Surface Area:67.27 %
Polar Surface area: 157.47 Å2
Number of
H-Bond Acceptors: 7
H-Bond Donors: 0
Rings: 0
Aromatic rings: 0
Anionic atoms: 3
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 6

Mass center Coordinates

XYZ
-30.6907-13.662316.499


Binding mode :
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Binding mode
BioSolveIT 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
BioSolveIT


LigandProteinInteraction
AtomAtomResidueDistance
(Å)
Angle (°)Type
C14CBSER- 793.380Hydrophobic
C10CD2LEU- 804.240Hydrophobic
O4NH1ARG- 943.07150.55H-Bond
(Protein Donor)
O5NH2ARG- 943.06170.71H-Bond
(Protein Donor)
O4CZARG- 943.760Ionic
(Protein Cationic)
O5CZARG- 943.970Ionic
(Protein Cationic)
C14CD2LEU- 1523.970Hydrophobic
O8NZLYS- 1803.550Ionic
(Protein Cationic)
S9CDLYS- 1804.190Hydrophobic
C13CGLYS- 1803.90Hydrophobic
O6NZLYS- 2353.36131.48H-Bond
(Protein Donor)
O5NZLYS- 2352.73165.25H-Bond
(Protein Donor)
O6NZLYS- 2353.360Ionic
(Protein Cationic)
O5NZLYS- 2352.730Ionic
(Protein Cationic)
O7NZLYS- 2453.760Ionic
(Protein Cationic)
O8MG MG- 9012.730Metal Acceptor
O4MG MG- 9022.290Metal Acceptor
O7MG MG- 9022.030Metal Acceptor