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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:

1z3n

1.040 Å

X-ray

2005-03-14

Interactomes:
Molecular Function:
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
A100 %


Ligand binding site composition:

B-Factor:11.192
Number of residues:34
Including
Standard Amino Acids: 32
Non Standard Amino Acids: 1
Water Molecules: 1
Cofactors: NDP
Metals:

Cavity properties

LigandabilityVolume (Å3)
0.798394.875

% Hydrophobic% Polar
63.2536.75
According to VolSite

Ligand :
1z3n_1 Structure
HET Code: 3NA
Formula: C18H10F3N2O2S
Molecular weight: 375.344 g/mol
DrugBank ID: DB07063
Buried Surface Area:75.55 %
Polar Surface area: 86.19 Å2
Number of
H-Bond Acceptors: 3
H-Bond Donors: 0
Rings: 4
Aromatic rings: 4
Anionic atoms: 1
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 4

Mass center Coordinates

XYZ
16.9437-6.2597314.3405


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
C20CE2TRP- 203.520Hydrophobic
C20CE1TYR- 484.10Hydrophobic
O33OHTYR- 482.72161.12H-Bond
(Protein Donor)
S14CH2TRP- 794.30Hydrophobic
F19CH2TRP- 793.40Hydrophobic
F19SGCYS- 803.50Hydrophobic
O33NE2HIS- 1102.69152.57H-Bond
(Protein Donor)
S14CZ2TRP- 1113.630Hydrophobic
C17CZ2TRP- 1114.350Hydrophobic
F19CD2TRP- 1113.880Hydrophobic
F22CZ3TRP- 1113.650Hydrophobic
F23CE3TRP- 1113.910Hydrophobic
C25CBTRP- 1114.060Hydrophobic
O34NE1TRP- 1112.95161.16H-Bond
(Protein Donor)
DuArDuArTRP- 1113.510Aromatic Face/Face
F23CG2THR- 1133.760Hydrophobic
C25CG2THR- 1134.460Hydrophobic
F19CZPHE- 1153.520Hydrophobic
S14CZPHE- 1223.960Hydrophobic
F19CE2PHE- 1223.960Hydrophobic
C17CH2TRP- 2193.770Hydrophobic
C17SGCYS- 2984.250Hydrophobic
F22CBALA- 2994.150Hydrophobic
C3CD1LEU- 3003.970Hydrophobic
C17CGLEU- 3003.740Hydrophobic
S14CD1LEU- 3003.880Hydrophobic
F22CBLEU- 3004.340Hydrophobic
C26CBCYS- 3034.060Hydrophobic
F23CBCYS- 3033.490Hydrophobic
C25SGCYS- 3033.740Hydrophobic
F22CE1TYR- 3093.40Hydrophobic
F23CD1TYR- 3093.390Hydrophobic
F22CE2PHE- 3114.20Hydrophobic
C20C4NNDP- 3183.780Hydrophobic