scPDB - 2wb2 entry

Protein Data Bank Entry:

PDB ID : 2wb2

Resolution :2.950 Å

Experimental Method : X-ray

Deposition Date : 2009-02-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	RE11660p
ID:	Q8SXK5_DROME
AC:	Q8SXK5
Organism:	Drosophila melanogaster
Reign:	Eukaryota
TaxID:	7227
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	50.977
Number of residues:	44
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.003	1012.500

% Hydrophobic	% Polar
45.67	54.33
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	84.03 %
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
1.82987	-6.2876	8.046

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
O2A	NZ	LYS- 246	2.74	156.47	H-Bond (Protein Donor)	false
N7A	NZ	LYS- 246	3.38	133.35	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 246	2.74	0	Ionic (Protein Cationic)	false
O2P	OG1	THR- 258	2.93	140.49	H-Bond (Protein Donor)	false
O1A	N	THR- 259	3.34	140.42	H-Bond (Protein Donor)	false
O1P	N	LEU- 261	3.25	127.52	H-Bond (Protein Donor)	false
C5'	CB	SER- 262	3.4	0	Hydrophobic	false
C3B	CB	SER- 262	4.13	0	Hydrophobic	false
O1P	N	SER- 262	2.95	125.09	H-Bond (Protein Donor)	false
C3B	CD1	LEU- 265	3.95	0	Hydrophobic	false
C5B	CD2	LEU- 296	4.16	0	Hydrophobic	false
C1B	CB	GLN- 299	4.33	0	Hydrophobic	false
C5B	CB	GLN- 299	4.33	0	Hydrophobic	false
C4B	CD1	LEU- 300	3.99	0	Hydrophobic	false
C1B	CB	ARG- 303	4.35	0	Hydrophobic	false
C5'	CE2	TRP- 362	4.41	0	Hydrophobic	false
O5'	NE1	TRP- 362	3.27	143.37	H-Bond (Protein Donor)	false
C2'	CB	HIS- 365	4.09	0	Hydrophobic	false
C4'	CB	HIS- 365	4.39	0	Hydrophobic	false
O2'	ND1	HIS- 365	2.78	153.58	H-Bond (Protein Donor)	false
N5	NH1	ARG- 368	3.47	128.8	H-Bond (Protein Donor)	false
C7M	CB	ARG- 368	4.31	0	Hydrophobic	false
C8M	CB	ARG- 368	3.62	0	Hydrophobic	false
C9	CD	ARG- 368	3.74	0	Hydrophobic	false
C7M	CB	ALA- 372	4.42	0	Hydrophobic	false
C7M	CE2	PHE- 391	3.98	0	Hydrophobic	false
O4	N	ASP- 399	3.11	148.88	H-Bond (Protein Donor)	false
N6A	OD1	ASN- 406	3.04	154.62	H-Bond (Ligand Donor)	false
N1A	ND2	ASN- 406	3.04	169.43	H-Bond (Protein Donor)	false
C8	CB	ASN- 406	3.29	0	Hydrophobic	false
C7M	CE2	TRP- 407	3.98	0	Hydrophobic	false
C8M	CD2	LEU- 410	3.98	0	Hydrophobic	false