scPDB - 2pdq entry

Protein Data Bank Entry:

PDB ID : 2pdq

Resolution :1.730 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:	22.992
Number of residues:	30
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.786	280.125

% Hydrophobic	% Polar
72.29	27.71
According to VolSite

Ligand :

HET Code:	47D
Formula:	C14H9ClN3O4S
Molecular weight:	350.757 g/mol
DrugBank ID:	DB07093
Buried Surface Area:	78.52 %
Polar Surface area:	121.88 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	0
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	4

Mass center Coordinates

X	Y	Z
17.3762	9.94957	-12.0073

Binding mode :

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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
C5	CE2	TRP- 20	3.48	0	Hydrophobic	false
C5	CE1	TYR- 48	4.2	0	Hydrophobic	false
O2	OH	TYR- 48	2.6	162.61	H-Bond (Protein Donor)	false
S	CH2	TRP- 79	4.08	0	Hydrophobic	false
C12	SG	CYS- 80	4.28	0	Hydrophobic	false
O2	NE2	HIS- 110	2.77	146.06	H-Bond (Protein Donor)	false
C3	CZ2	TRP- 111	4.17	0	Hydrophobic	false
S	CZ2	TRP- 111	3.69	0	Hydrophobic	false
CL	CE3	TRP- 111	3.9	0	Hydrophobic	false
C13	CB	TRP- 111	3.82	0	Hydrophobic	false
O3	NE1	TRP- 111	3.21	167.62	H-Bond (Protein Donor)	false
DuAr	DuAr	TRP- 111	3.41	0	Aromatic Face/Face	false
CL	CG2	THR- 113	3.47	0	Hydrophobic	false
S	CE1	PHE- 122	3.78	0	Hydrophobic	false
C3	CH2	TRP- 219	3.73	0	Hydrophobic	false
C3	CB	CYS- 298	4.22	0	Hydrophobic	false
C15	CB	LEU- 300	3.47	0	Hydrophobic	false
C12	CD2	LEU- 300	3.8	0	Hydrophobic	false
CL	CD1	TYR- 309	3.33	0	Hydrophobic	false
CL	CG	PRO- 310	4.27	0	Hydrophobic	false
C5	C4N	NAP- 500	3.75	0	Hydrophobic	false