scPDB - 2gqf entry

Protein Data Bank Entry:

PDB ID : 2gqf

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2006-04-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein HI_0933
ID:	Y933_HAEIN
AC:	P44941
Organism:	Haemophilus influenzae
Reign:	Bacteria
TaxID:	71421
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	28.394
Number of residues:	69
Including
Standard Amino Acids:	64
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.527	614.250

% Hydrophobic	% Polar
43.96	56.04
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	76.04 %
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
56.634	74.7175	5.11562

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
O2A	N	ALA- 14	3.36	157.84	H-Bond (Protein Donor)	false
C4'	CB	ALA- 14	4.33	0	Hydrophobic	false
O1P	N	ALA- 15	2.95	145.01	H-Bond (Protein Donor)	false
O2B	OD1	ASN- 35	2.55	159.35	H-Bond (Ligand Donor)	false
N3A	N	ASN- 35	3.26	157.09	H-Bond (Protein Donor)	false
O2B	NH2	ARG- 41	2.71	162.55	H-Bond (Protein Donor)	false
O2B	NH1	ARG- 41	3.19	133.2	H-Bond (Protein Donor)	false
C8M	CE	LYS- 42	4.04	0	Hydrophobic	false
C7M	CE	MET- 45	3.45	0	Hydrophobic	false
C6	CB	SER- 46	4.42	0	Hydrophobic	false
O4	N	GLY- 47	3.04	130.92	H-Bond (Protein Donor)	false
N3	O	ASN- 52	3.13	140.63	H-Bond (Ligand Donor)	false
N1A	N	VAL- 132	3.12	165.68	H-Bond (Protein Donor)	false
C8M	CG	MET- 169	3.29	0	Hydrophobic	false
C1'	CG	GLU- 342	4.36	0	Hydrophobic	false
C9A	CG	GLU- 342	3.26	0	Hydrophobic	false
C1'	CG1	VAL- 343	3.98	0	Hydrophobic	false
C5'	CB	GLU- 371	3.87	0	Hydrophobic	false
O2P	N	GLU- 371	2.81	164.9	H-Bond (Protein Donor)	false
C1'	CB	ASN- 383	4.29	0	Hydrophobic	false
C3'	CB	ASN- 383	4.38	0	Hydrophobic	false
O2	N	PHE- 384	2.83	148.41	H-Bond (Protein Donor)	false
C4'	CE2	PHE- 384	3.75	0	Hydrophobic	false
C2'	CE2	PHE- 384	3.7	0	Hydrophobic	false
O1P	O	HOH- 408	2.71	179.95	H-Bond (Protein Donor)	false