scPDB - 2xlu entry

Protein Data Bank Entry:

PDB ID : 2xlu

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2010-07-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative flavin-containing monooxygenase
ID:	Q83XK4_9GAMM
AC:	Q83XK4
Organism:	Methylophaga aminisulfidivorans
Reign:	Bacteria
TaxID:	230105
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	29.932
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.789	853.875

% Hydrophobic	% Polar
43.87	56.13
According to VolSite

Ligand :

HET Code:	NA7
Formula:	C15H20N5O16P3
Molecular weight:	619.264 g/mol
DrugBank ID:	-
Buried Surface Area:	57.46 %
Polar Surface area:	358.57 Å2

Number of
H-Bond Acceptors:	20
H-Bond Donors:	4
Rings:	4
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-22.2136	229.731	-13.5059

Binding mode :

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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
C4D	CE1	PHE- 170	3.96	0	Hydrophobic	false
C1D	CE2	PHE- 170	3.95	0	Hydrophobic	false
O3B	N	SER- 210	2.97	152.73	H-Bond (Protein Donor)	false
O2A	OG	SER- 211	2.59	165.37	H-Bond (Protein Donor)	false
C3B	CB	SER- 211	4.09	0	Hydrophobic	false
C5D	CB	TYR- 212	4.33	0	Hydrophobic	false
C3D	CD2	TYR- 212	3.76	0	Hydrophobic	false
C2D	CB	TYR- 212	3.89	0	Hydrophobic	false
O1N	N	SER- 213	2.94	166.1	H-Bond (Protein Donor)	false
O2N	OG	SER- 213	3.13	156.06	H-Bond (Protein Donor)	false
O2B	NH2	ARG- 234	3.24	142.83	H-Bond (Protein Donor)	false
O1X	NH2	ARG- 234	3.14	136.76	H-Bond (Protein Donor)	false
O1X	NE	ARG- 234	2.85	155.15	H-Bond (Protein Donor)	false
O1X	CZ	ARG- 234	3.42	0	Ionic (Protein Cationic)	false
O1X	OG1	THR- 235	2.65	134.54	H-Bond (Protein Donor)	false
N1A	ND2	ASN- 251	3.36	157.95	H-Bond (Protein Donor)	false
C1B	CG2	THR- 277	4.28	0	Hydrophobic	false
O3D	OD1	ASP- 322	3.37	137.56	H-Bond (Ligand Donor)	false
C1D	C9	FAD- 500	3.53	0	Hydrophobic	false