scPDB - 2f2k entry

Protein Data Bank Entry:

PDB ID : 2f2k

Resolution :1.940 Å

Experimental Method : X-ray

Deposition Date : 2005-11-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aldose reductase
ID:	ALDR_HUMAN
AC:	P15121
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	1.1.1.21

Chains:

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

Ligand binding site composition:

B-Factor:	16.800
Number of residues:	25
Including
Standard Amino Acids:	24
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NDP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.727	459.000

% Hydrophobic	% Polar
53.68	46.32
According to VolSite

Ligand :

HET Code:	TGG
Formula:	C14H18N3O10S
Molecular weight:	420.372 g/mol
DrugBank ID:	-
Buried Surface Area:	58.24 %
Polar Surface area:	271.65 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	0
Aromatic rings:	0
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	14

Mass center Coordinates

X	Y	Z
37.5831	43.0343	18.3978

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
CD2	CZ2	TRP- 20	3.75	0	Hydrophobic	false
OI2	OH	TYR- 48	3.19	131.47	H-Bond (Protein Donor)	false
OJ2	OH	TYR- 48	3.42	166.08	H-Bond (Protein Donor)	false
CB2	CZ2	TRP- 111	4.25	0	Hydrophobic	false
CF2	CZ2	TRP- 111	3.9	0	Hydrophobic	false
CB2	CZ	PHE- 122	4.33	0	Hydrophobic	false
CG1	CE1	PHE- 122	4.09	0	Hydrophobic	false
SG2	CH2	TRP- 219	3.57	0	Hydrophobic	false
CF2	SG	CYS- 298	3.85	0	Hydrophobic	false
SG2	SG	CYS- 298	3.84	0	Hydrophobic	false
CB2	CD1	LEU- 300	3.68	0	Hydrophobic	false
CF2	C4N	NDP- 350	3.38	0	Hydrophobic	false