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sc-PDB

An Annotated Database of Druggable Binding Sites from the Protein DataBank

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Protein Data Bank Entry:

1ah3

2.300 Å

X-ray

1997-04-12

Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Aldose reductase
ID:ALDR_PIG
AC:P80276
Organism:Sus scrofa
Reign:Eukaryota
TaxID:9823
EC Number:1.1.1.21


Chains:

Chain Name:Percentage of Residues
within binding site
A100 %


Ligand binding site composition:

B-Factor:31.527
Number of residues:25
Including
Standard Amino Acids: 24
Non Standard Amino Acids: 1
Water Molecules: 0
Cofactors: NAP
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.378401.625

% Hydrophobic% Polar
78.1521.85
According to VolSite

Ligand :
1ah3_1 Structure
HET Code: TOL
Formula: C16H13F3NO3S
Molecular weight: 356.340 g/mol
DrugBank ID: DB02383
Buried Surface Area:74.44 %
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

XYZ
67.549838.89189.0353


Binding mode :
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Binding mode
BioSolveIT 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
BioSolveIT


LigandProteinInteraction
AtomAtomResidueDistance
(Å)
Angle (°)Type
C14CH2TRP- 203.70Hydrophobic
C15CE2TRP- 203.480Hydrophobic
C15CE1TYR- 484.220Hydrophobic
O2OHTYR- 482.71155.54H-Bond
(Protein Donor)
C4SGCYS- 804.30Hydrophobic
O2NE2HIS- 1102.64137.89H-Bond
(Protein Donor)
C4CD2TRP- 1113.730Hydrophobic
C14CZ2TRP- 1114.490Hydrophobic
O3NE1TRP- 1112.76171.49H-Bond
(Protein Donor)
F2CZPHE- 1153.940Hydrophobic
C4CZPHE- 1153.480Hydrophobic
C1CE1PHE- 1224.190Hydrophobic
F3CD1PHE- 1223.20Hydrophobic
C12CE1PHE- 1223.480Hydrophobic
F2CG2VAL- 1303.670Hydrophobic
C14CH2TRP- 2193.60Hydrophobic
C14SGCYS- 2984.150Hydrophobic
F1CD1LEU- 3003.250Hydrophobic
F2CBLEU- 3004.340Hydrophobic
C14CD2LEU- 3003.970Hydrophobic
C2CGLEU- 3003.570Hydrophobic
C11CD1LEU- 3003.730Hydrophobic
C7CGLEU- 3003.80Hydrophobic
F1CBSER- 3023.840Hydrophobic
F2CBSER- 3024.180Hydrophobic
F2CBCYS- 3033.610Hydrophobic
C4SGCYS- 3033.890Hydrophobic
C15C4NNAP- 3183.530Hydrophobic