scPDB - 3icz entry

Protein Data Bank Entry:

PDB ID : 3icz

Resolution :2.150 Å

Experimental Method : X-ray

Deposition Date : 2009-07-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Farnesyl pyrophosphate synthase
ID:	Q95WL3_TRYCR
AC:	Q95WL3
Organism:	Trypanosoma cruzi
Reign:	Eukaryota
TaxID:	5693
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.608
Number of residues:	40
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	4
Water Molecules:	7
Cofactors:
Metals:	MG MG MG

Cavity properties

Ligandability	Volume (Å3)
0.062	367.875

% Hydrophobic	% Polar
44.95	55.05
According to VolSite

Ligand :

HET Code:	PB6
Formula:	C11H14NO6P2
Molecular weight:	318.179 g/mol
DrugBank ID:	-
Buried Surface Area:	70.34 %
Polar Surface area:	149.88 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	0
Rings:	1
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
10.5255	19.3967	151.415

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
C16	CB	TYR- 94	4.45	0	Hydrophobic	false
C20	CD2	TYR- 94	3.44	0	Hydrophobic	false
C21	CB	GLU- 97	4.37	0	Hydrophobic	false
C16	CB	ASP- 98	4.48	0	Hydrophobic	false
C21	CE	MET- 101	3.8	0	Hydrophobic	false
O10	CZ	ARG- 107	3.27	0	Ionic (Protein Cationic)	false
O10	NH1	ARG- 107	3.35	120.15	H-Bond (Protein Donor)	false
O12	NH1	ARG- 107	3.42	153.67	H-Bond (Protein Donor)	false
C20	CG2	THR- 163	4.37	0	Hydrophobic	false
C20	CB	GLN- 167	3.74	0	Hydrophobic	false
C21	CG	GLN- 167	3.98	0	Hydrophobic	false
C14	CG	LYS- 207	3.91	0	Hydrophobic	false
C15	CB	LYS- 207	4.18	0	Hydrophobic	false
O16	NZ	LYS- 207	2.71	154.22	H-Bond (Protein Donor)	false
O16	NZ	LYS- 207	2.71	0	Ionic (Protein Cationic)	false
O17	NZ	LYS- 207	3.92	0	Ionic (Protein Cationic)	false
C14	CG2	THR- 208	3.32	0	Hydrophobic	false
O10	NZ	LYS- 264	2.67	156.83	H-Bond (Protein Donor)	false
O10	NZ	LYS- 264	2.67	0	Ionic (Protein Cationic)	false
O11	NZ	LYS- 264	2.77	0	Ionic (Protein Cationic)	false
O12	MG	MG- 401	1.97	0	Metal Acceptor	false
O15	MG	MG- 401	2.22	0	Metal Acceptor	false
O11	MG	MG- 402	1.97	0	Metal Acceptor	false
O17	MG	MG- 402	2.06	0	Metal Acceptor	false
O15	MG	MG- 403	2.06	0	Metal Acceptor	false