scPDB - 2o1o entry

Protein Data Bank Entry:

PDB ID : 2o1o

Resolution :2.420 Å

Experimental Method : X-ray

Deposition Date : 2006-11-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative farnesyl pyrophosphate synthase
ID:	Q5CR09_CRYPI
AC:	Q5CR09
Organism:	Cryptosporidium parvum
Reign:	Eukaryota
TaxID:	353152
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	46.623
Number of residues:	23
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	3
Water Molecules:	0
Cofactors:
Metals:	MG MG MG

Cavity properties

Ligandability	Volume (Å3)
0.374	637.875

% Hydrophobic	% Polar
41.80	58.20
According to VolSite

Ligand :

HET Code:	RIS
Formula:	C7H7NO7P2
Molecular weight:	279.080 g/mol
DrugBank ID:	DB00884
Buried Surface Area:	65.49 %
Polar Surface area:	179.12 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	1
Rings:	1
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
-17.016	7.45871	13.4565

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
C6	CG2	ILE- 111	4.13	0	Hydrophobic	false
C1	CD2	LEU- 112	3.79	0	Hydrophobic	false
C1	CB	ASP- 115	3.87	0	Hydrophobic	false
O12	NH1	ARG- 124	2.91	141.51	H-Bond (Protein Donor)	false
O10	NH2	ARG- 124	2.82	156.69	H-Bond (Protein Donor)	false
O10	NH1	ARG- 124	3.47	129.13	H-Bond (Protein Donor)	false
O12	CZ	ARG- 124	3.84	0	Ionic (Protein Cationic)	false
O10	CZ	ARG- 124	3.57	0	Ionic (Protein Cationic)	false
C6	CG	GLN- 184	4.43	0	Hydrophobic	false
O17	NZ	LYS- 210	2.83	149.45	H-Bond (Protein Donor)	false
O17	NZ	LYS- 210	2.83	0	Ionic (Protein Cationic)	false
N4	OG1	THR- 211	3.32	161.45	H-Bond (Protein Donor)	false
O13	NE2	GLN- 251	3.45	140.7	H-Bond (Protein Donor)	false
O11	ND2	ASN- 254	2.66	132.59	H-Bond (Protein Donor)	false
O10	ND2	ASN- 254	3.38	122.14	H-Bond (Protein Donor)	false
O11	MG	MG- 501	2.03	0	Metal Acceptor	false
O16	MG	MG- 501	2.36	0	Metal Acceptor	false
O15	MG	MG- 502	2.66	0	Metal Acceptor	false
O12	MG	MG- 503	2.01	0	Metal Acceptor	false
O15	MG	MG- 503	1.96	0	Metal Acceptor	false