scPDB - 2xlt entry

Protein Data Bank Entry:

PDB ID : 2xlt

Resolution :2.200 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
B	100 %

Ligand binding site composition:

B-Factor:	22.594
Number of residues:	39
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.905	641.250

% Hydrophobic	% Polar
46.32	53.68
According to VolSite

Ligand :

HET Code:	NA0
Formula:	C22H26N6O17P3
Molecular weight:	739.393 g/mol
DrugBank ID:	-
Buried Surface Area:	63.73 %
Polar Surface area:	379.52 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	4
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-24.0046	231.663	25.2138

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
O2D	ND2	ASN- 78	3.44	146.17	H-Bond (Protein Donor)	false
C4D	CZ	PHE- 170	4.14	0	Hydrophobic	false
C3D	CE2	PHE- 170	3.76	0	Hydrophobic	false
O3B	OG	SER- 210	3.36	169.04	H-Bond (Protein Donor)	false
O3B	N	SER- 210	3.07	154.32	H-Bond (Protein Donor)	false
C3B	CB	SER- 211	4.25	0	Hydrophobic	false
C5B	CB	SER- 211	3.94	0	Hydrophobic	false
O2A	OG	SER- 211	2.51	166.14	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 212	3.71	0	Aromatic Face/Face	false
C5D	CB	TYR- 212	4.29	0	Hydrophobic	false
O1N	N	SER- 213	3.03	163.49	H-Bond (Protein Donor)	false
O2X	CZ	ARG- 234	3.71	0	Ionic (Protein Cationic)	false
O1X	CZ	ARG- 234	3.59	0	Ionic (Protein Cationic)	false
O2X	NH2	ARG- 234	2.68	157.52	H-Bond (Protein Donor)	false
O1X	NH2	ARG- 234	3.42	133.97	H-Bond (Protein Donor)	false
O1X	NE	ARG- 234	2.88	167.15	H-Bond (Protein Donor)	false
O1X	OG1	THR- 235	2.63	170.81	H-Bond (Protein Donor)	false
N1A	ND2	ASN- 251	3.03	151.76	H-Bond (Protein Donor)	false
C1B	CG2	THR- 277	4.35	0	Hydrophobic	false
C4N	CB	TRP- 324	4.5	0	Hydrophobic	false
CAA	CE3	TRP- 324	3.36	0	Hydrophobic	false
CAA	CE1	PHE- 402	3.92	0	Hydrophobic	false
CAA	CH2	TRP- 405	3.5	0	Hydrophobic	false
C3D	C9	FAD- 500	4.14	0	Hydrophobic	false
C2D	C9A	FAD- 500	4.41	0	Hydrophobic	false
O1N	O	HOH- 2287	2.72	169.68	H-Bond (Protein Donor)	false