scPDB - 3jsz entry

Protein Data Bank Entry:

PDB ID : 3jsz

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2009-09-11

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:	Q5WWY0_LEGPL
AC:	Q5WWY0
Organism:	Legionella pneumophila
Reign:	Bacteria
TaxID:	297245
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	19.621
Number of residues:	36
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.041	847.125

% Hydrophobic	% Polar
32.27	67.73
According to VolSite

Ligand :

HET Code:	UPG
Formula:	C15H22N2O17P2
Molecular weight:	564.286 g/mol
DrugBank ID:	DB01861
Buried Surface Area:	67.51 %
Polar Surface area:	316.82 Å2

Number of
H-Bond Acceptors:	17
H-Bond Donors:	7
Rings:	3
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
42.6585	8.60561	-2.17969

Binding mode :

What is Poseview ?

2D View
3D View

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
O2C	O	ILE- 138	2.71	120.64	H-Bond (Ligand Donor)	false
C2C	CE3	TRP- 139	3.81	0	Hydrophobic	false
C3C	CZ3	TRP- 139	4.1	0	Hydrophobic	false
N3	O	PHE- 140	2.75	164.58	H-Bond (Ligand Donor)	false
O2	N	PHE- 140	2.83	170.93	H-Bond (Protein Donor)	false
C1C	CB	ALA- 226	4.45	0	Hydrophobic	false
C6'	CB	ALA- 226	3.9	0	Hydrophobic	false
O2C	OG	SER- 229	2.84	170.31	H-Bond (Protein Donor)	false
C1C	CB	SER- 229	3.78	0	Hydrophobic	false
O4'	OD1	ASP- 230	2.57	151.83	H-Bond (Ligand Donor)	false
O6'	OD1	ASP- 230	3.4	125.86	H-Bond (Ligand Donor)	false
O6'	OD2	ASP- 230	2.85	164.53	H-Bond (Ligand Donor)	false
O3'	NH1	ARG- 233	2.87	157.18	H-Bond (Protein Donor)	false
O3'	NH2	ARG- 233	3.49	129.8	H-Bond (Protein Donor)	false
O4'	NH2	ARG- 233	2.78	139.16	H-Bond (Protein Donor)	false
O2'	OD2	ASP- 246	2.58	156.13	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 246	3.35	137.21	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 246	2.74	161.14	H-Bond (Ligand Donor)	false
C6'	CG1	VAL- 444	3.76	0	Hydrophobic	false
O2'	ND2	ASN- 499	2.82	169.47	H-Bond (Protein Donor)	false
O2A	OG	SER- 519	2.6	172.78	H-Bond (Protein Donor)	false
O3A	NE1	TRP- 520	3.26	121.15	H-Bond (Protein Donor)	false
O1B	NE1	TRP- 520	2.75	163.34	H-Bond (Protein Donor)	false
C6'	CE2	TRP- 520	4.21	0	Hydrophobic	false
O1A	MG	MG- 527	2.42	0	Metal Acceptor	false
O2B	MG	MG- 527	2.29	0	Metal Acceptor	false