scPDB - 5ero entry

Protein Data Bank Entry:

PDB ID : 5ero

Resolution :2.550 Å

Experimental Method : X-ray

Deposition Date : 2015-11-14

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Fusicoccadiene synthase
ID:	FUSS_PHOAM
AC:	A2PZA5
Organism:	Phomopsis amygdali
Reign:	Eukaryota
TaxID:	1214568
EC Number:	2.5.1.29

Chains:

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

Ligand binding site composition:

B-Factor:	66.737
Number of residues:	24
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.173	1188.000

% Hydrophobic	% Polar
55.68	44.32
According to VolSite

Ligand :

HET Code:	210
Formula:	C3H8NO7P2
Molecular weight:	232.046 g/mol
DrugBank ID:	DB00282
Buried Surface Area:	61.18 %
Polar Surface area:	193.87 Å2

Number of
H-Bond Acceptors:	7
H-Bond Donors:	2
Rings:	0
Aromatic rings:	0
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
9.30454	48.6752	-19.3505

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
C16	CB	ASP- 474	4.41	0	Hydrophobic	false
O2	CZ	ARG- 483	3.91	0	Ionic (Protein Cationic)	false
O2	NH2	ARG- 483	3.24	155.17	H-Bond (Protein Donor)	false
O5	NH1	ARG- 483	3.12	133.43	H-Bond (Protein Donor)	false
O10	NZ	LYS- 561	3.35	143.69	H-Bond (Protein Donor)	false
O10	NZ	LYS- 561	3.35	0	Ionic (Protein Cationic)	false
O10	NE2	GLN- 602	3.43	132.89	H-Bond (Protein Donor)	false
O12	NE2	GLN- 602	3.35	161.73	H-Bond (Protein Donor)	false
O14	OD2	ASP- 605	3.22	169.38	H-Bond (Ligand Donor)	false
O2	NZ	LYS- 619	3.68	0	Ionic (Protein Cationic)	false
O3	NZ	LYS- 619	2.92	0	Ionic (Protein Cationic)	false
O5	NZ	LYS- 619	3.56	0	Ionic (Protein Cationic)	false
O3	NZ	LYS- 619	2.92	145.34	H-Bond (Protein Donor)	false