scPDB - 1x0p entry

Protein Data Bank Entry:

PDB ID : 1x0p

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2005-03-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Tll0078 protein
ID:	Q8DMN3_THEEB
AC:	Q8DMN3
Organism:	Thermosynechococcus elongatus
Reign:	Bacteria
TaxID:	197221
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	27.320
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.039	334.125

% Hydrophobic	% Polar
45.45	54.55
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	71.66 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
51.6366	41.9721	63.8579

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
C6	CG2	ILE- 2024	3.98	0	Hydrophobic	false
C8M	CD1	ILE- 2024	3.71	0	Hydrophobic	false
C9A	CG2	ILE- 2024	3.54	0	Hydrophobic	false
C4'	CB	LYS- 2027	4.35	0	Hydrophobic	false
C5'	CD	LYS- 2027	4.48	0	Hydrophobic	false
O2	ND2	ASN- 2031	2.96	157.5	H-Bond (Protein Donor)	false
O5'	ND2	ASN- 2031	3.02	154.98	H-Bond (Protein Donor)	false
N3	OD1	ASN- 2032	2.99	173.57	H-Bond (Ligand Donor)	false
O4	ND2	ASN- 2032	3.27	164.98	H-Bond (Protein Donor)	false
C7M	CD1	LEU- 2041	3.84	0	Hydrophobic	false
C7M	CG	PHE- 2048	3.61	0	Hydrophobic	false
N5	NE2	GLN- 2050	3.01	151.58	H-Bond (Protein Donor)	false
O2	NH2	ARG- 2065	3.03	160.96	H-Bond (Protein Donor)	false
O4'	NE	ARG- 2065	2.78	173.3	H-Bond (Protein Donor)	false
C3'	CG	ARG- 2065	4.41	0	Hydrophobic	false
C5'	CD	ARG- 2065	4.34	0	Hydrophobic	false
C9A	CG1	ILE- 2066	3.97	0	Hydrophobic	false
C2'	CG1	ILE- 2066	4.44	0	Hydrophobic	false
C8	CG2	ILE- 2066	4.38	0	Hydrophobic	false
C8M	CB	ASP- 2069	4.21	0	Hydrophobic	false
C9	CB	ASP- 2069	4.38	0	Hydrophobic	false
O2'	OD2	ASP- 2069	2.84	168.81	H-Bond (Ligand Donor)	false
C8M	CB	ARG- 2071	4.25	0	Hydrophobic	false
C8M	CB	HIS- 2072	4.37	0	Hydrophobic	false