scPDB - 3aq0 entry

Protein Data Bank Entry:

PDB ID : 3aq0

Resolution :2.650 Å

Experimental Method : X-ray

Deposition Date : 2010-10-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial
ID:	SPS3_ARATH
AC:	Q5HZ00
Organism:	Arabidopsis thaliana
Reign:	Eukaryota
TaxID:	3702
EC Number:	2.5.1.85

Chains:

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

Ligand binding site composition:

B-Factor:	69.599
Number of residues:	22
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.065	580.500

% Hydrophobic	% Polar
59.88	40.12
According to VolSite

Ligand :

HET Code:	ISY
Formula:	C5H9O6P2S
Molecular weight:	259.134 g/mol
DrugBank ID:	-
Buried Surface Area:	53.95 %
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

X	Y	Z
-42.3357	35.3128	1.52829

Binding mode :

What is Poseview ?

2D View
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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
O2	NZ	LYS- 51	2.71	157.34	H-Bond (Protein Donor)	false
O4	N	LYS- 51	2.87	129.73	H-Bond (Protein Donor)	false
O8	NZ	LYS- 51	3.26	125.52	H-Bond (Protein Donor)	false
O4	NZ	LYS- 51	2.96	0	Ionic (Protein Cationic)	false
O8	NZ	LYS- 51	3.26	0	Ionic (Protein Cationic)	false
C10	CD2	PHE- 53	4.11	0	Hydrophobic	false
C13	CB	PHE- 53	3.54	0	Hydrophobic	false
O5	NE2	HIS- 100	3.23	148.54	H-Bond (Protein Donor)	false
O5	CZ	ARG- 117	3.98	0	Ionic (Protein Cationic)	false
O5	NH2	ARG- 117	2.99	162.22	H-Bond (Protein Donor)	false
O6	NE	ARG- 117	3.48	149.94	H-Bond (Protein Donor)	false
C14	CG2	THR- 194	3.62	0	Hydrophobic	false
C14	CD1	ILE- 198	3.64	0	Hydrophobic	false
C10	CE2	PHE- 230	4.08	0	Hydrophobic	false
C13	CD2	PHE- 230	4.1	0	Hydrophobic	false
C14	CD2	PHE- 230	4.01	0	Hydrophobic	false