scPDB - 2gr2 entry

Protein Data Bank Entry:

PDB ID : 2gr2

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2006-04-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ferredoxin reductase
ID:	Q52437_PSES1
AC:	Q52437
Organism:	Pseudomonas sp.
Reign:	Bacteria
TaxID:	307
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	33.082
Number of residues:	43
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	1
Water Molecules:	5
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.095	351.000

% Hydrophobic	% Polar
38.46	61.54
According to VolSite

Ligand :

HET Code:	APR
Formula:	C15H21N5O14P2
Molecular weight:	557.300 g/mol
DrugBank ID:	-
Buried Surface Area:	63.39 %
Polar Surface area:	316.8 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	4
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
73.2688	23.9383	9.47322

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
N7	NH1	ARG- 114	3.42	144.82	H-Bond (Protein Donor)	false
O1A	N	VAL- 155	3.45	158.21	H-Bond (Protein Donor)	false
C1D	CG2	VAL- 155	4.06	0	Hydrophobic	false
C2D	CB	VAL- 155	4.34	0	Hydrophobic	false
C3D	CG2	VAL- 155	4.03	0	Hydrophobic	false
O1B	N	ILE- 156	3.11	148.01	H-Bond (Protein Donor)	false
C5D	CD1	ILE- 156	4.07	0	Hydrophobic	false
C1D	CG1	ILE- 156	3.93	0	Hydrophobic	false
O3'	OE2	GLU- 175	2.71	131.99	H-Bond (Ligand Donor)	false
O1A	NE	ARG- 183	3.44	140.14	H-Bond (Protein Donor)	false
O1A	NH1	ARG- 183	2.97	165.29	H-Bond (Protein Donor)	false
O2A	NE	ARG- 183	3.07	149.1	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 183	3.66	0	Ionic (Protein Cationic)	false
O2B	N	GLY- 236	3.01	145.65	H-Bond (Protein Donor)	false
C5D	CG1	VAL- 237	3.59	0	Hydrophobic	false
O3D	OE2	GLU- 289	2.6	177.1	H-Bond (Ligand Donor)	false
C1D	C9A	FAD- 1449	3.81	0	Hydrophobic	false
O1B	O	HOH- 1576	2.63	179.97	H-Bond (Protein Donor)	false
O2A	O	HOH- 1579	2.9	179.97	H-Bond (Protein Donor)	false
O1D	O	HOH- 1653	3.05	156.15	H-Bond (Protein Donor)	false
O2D	O	HOH- 1732	3.39	131.8	H-Bond (Ligand Donor)	false