scPDB - 2pdl entry

Protein Data Bank Entry:

PDB ID : 2pdl

Resolution :1.470 Å

Experimental Method : X-ray

Deposition Date : 2007-04-01

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:	15.902
Number of residues:	28
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.240	428.625

% Hydrophobic	% Polar
70.08	29.92
According to VolSite

Ligand :

HET Code:	TOL
Formula:	C16H13F3NO3S
Molecular weight:	356.340 g/mol
DrugBank ID:	DB02383
Buried Surface Area:	72.35 %
Polar Surface area:	84.69 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	0
Rings:	2
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
16.5887	-7.70479	13.8239

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
C14	CZ2	TRP- 20	3.67	0	Hydrophobic	false
C15	CE2	TRP- 20	3.33	0	Hydrophobic	false
C15	CE1	TYR- 48	4	0	Hydrophobic	false
O2	OH	TYR- 48	2.7	166.32	H-Bond (Protein Donor)	false
C4	SG	CYS- 80	4.29	0	Hydrophobic	false
O2	NE2	HIS- 110	2.73	159.94	H-Bond (Protein Donor)	false
C4	CD2	TRP- 111	3.63	0	Hydrophobic	false
O3	NE1	TRP- 111	2.93	158.97	H-Bond (Protein Donor)	false
F2	CZ	PHE- 115	3.84	0	Hydrophobic	false
C4	CZ	PHE- 115	3.63	0	Hydrophobic	false
F3	CD1	PHE- 122	3.35	0	Hydrophobic	false
C14	CH2	TRP- 219	3.94	0	Hydrophobic	false
C14	SG	CYS- 298	3.6	0	Hydrophobic	false
C14	CD2	LEU- 300	4.44	0	Hydrophobic	false
C5	CD2	LEU- 300	4.15	0	Hydrophobic	false
C12	CD1	LEU- 300	3.76	0	Hydrophobic	false
C11	CD1	LEU- 300	3.88	0	Hydrophobic	false
C2	CG	LEU- 300	3.37	0	Hydrophobic	false
F1	CB	SER- 302	4.4	0	Hydrophobic	false
F2	CB	CYS- 303	3.65	0	Hydrophobic	false
C4	SG	CYS- 303	3.96	0	Hydrophobic	false
C15	C4N	NAP- 500	3.81	0	Hydrophobic	false