scPDB - 2xgs entry

Protein Data Bank Entry:

PDB ID : 2xgs

Resolution :2.390 Å

Experimental Method : X-ray

Deposition Date : 2010-06-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q8PC69_XANCP
AC:	Q8PC69
Organism:	Xanthomonas campestris pv. campestris
Reign:	Bacteria
TaxID:	190485
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	32.183
Number of residues:	35
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.209	1049.625

% Hydrophobic	% Polar
44.05	55.95
According to VolSite

Ligand :

HET Code:	44P
Formula:	C10H13N2O11P2
Molecular weight:	399.165 g/mol
DrugBank ID:	-
Buried Surface Area:	61.98 %
Polar Surface area:	231.27 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-23.5232	10.3922	24.6045

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
C3A	CG	PRO- 219	3.88	0	Hydrophobic	false
C4'	CG	PRO- 219	3.87	0	Hydrophobic	false
O2A	ND2	ASN- 385	2.6	161.05	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 388	3.92	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 388	3.41	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 388	3.3	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 388	3.41	156.88	H-Bond (Protein Donor)	false
O3B	NZ	LYS- 388	3.3	141.43	H-Bond (Protein Donor)	false
N3	O	LEU- 442	2.95	138.41	H-Bond (Ligand Donor)	false
O4	N	LEU- 442	3.05	176.59	H-Bond (Protein Donor)	false
O2	ND1	HIS- 444	3.07	150.67	H-Bond (Protein Donor)	false
C2'	CE2	TYR- 447	4.31	0	Hydrophobic	false
O2B	OH	TYR- 463	3.28	121.25	H-Bond (Protein Donor)	false
C3'	CG2	THR- 467	3.76	0	Hydrophobic	false
O3B	OG1	THR- 467	3.46	157.78	H-Bond (Protein Donor)	false
O3B	N	THR- 467	3.41	157.24	H-Bond (Protein Donor)	false
O2'	OD2	ASP- 471	2.63	165.86	H-Bond (Ligand Donor)	false