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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:

2hvn

1.580 Å

X-ray

2006-07-29

Activity from ChEMBL: What is pChEMBL ?
MinMeanMedianStandard DeviationMaxCount
pChEMBL:7.7207.7207.7200.0007.7201

List of CHEMBLId :

CHEMBL10372


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:15.011
Number of residues:33
Including
Standard Amino Acids: 32
Non Standard Amino Acids: 1
Water Molecules: 0
Cofactors: NAP
Metals:

Cavity properties

LigandabilityVolume (Å3)
0.774560.250

% Hydrophobic% Polar
53.0146.99
According to VolSite

Created with Highcharts 4.0.1Chart context menuDistribution of cavity propertiesscPDB Median2hvnHydrophobicAromaticHBond AcceptorHBond DonorHBondAcceptor/DonorPositive IonizableNegativeIonizableDummy802040Highcharts.com
Ligand :
2hvn_1 Structure
HET Code: ZST
Formula: C19H11F3N3O3S
Molecular weight: 418.369 g/mol
DrugBank ID: DB08772
Buried Surface Area:78.16 %
Polar Surface area: 113.93 Å2
Number of
H-Bond Acceptors: 5
H-Bond Donors: 0
Rings: 4
Aromatic rings: 3
Anionic atoms: 1
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 5

Mass center Coordinates

XYZ
16.4465-6.3816914.1477
Created with Highcharts 4.0.1Chart context menuDistribution of ligand propertiesscPDB Median2hvnRingsAromatic RingsHBond AcceptorHBond DonorRotatable BondsPositive IonizableNegativeIonizableRO5 Violation80510Highcharts.com


Binding mode :
What is Poseview ?
  • 2D View
  • 3D View
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
C17CD2TRP- 203.750Hydrophobic
C7CG1VAL- 474.130Hydrophobic
C17CE1TYR- 484.290Hydrophobic
O3OHTYR- 482.66158.32H-Bond
(Protein Donor)
S1CH2TRP- 794.090Hydrophobic
C13SGCYS- 804.370Hydrophobic
O3NE2HIS- 1102.7152.5H-Bond
(Protein Donor)
S1CZ2TRP- 1113.710Hydrophobic
C14CBTRP- 1113.810Hydrophobic
F1CE3TRP- 1113.210Hydrophobic
O2NE1TRP- 1112.94163.3H-Bond
(Protein Donor)
DuArDuArTRP- 1113.380Aromatic Face/Face
F2CG2THR- 1133.30Hydrophobic
S1CZPHE- 1223.820Hydrophobic
C9CH2TRP- 2193.540Hydrophobic
C9CBCYS- 2984.140Hydrophobic
C17SGCYS- 2984.190Hydrophobic
C9CBLEU- 3004.090Hydrophobic
C16CBLEU- 3004.410Hydrophobic
N3NLEU- 3003.18154.82H-Bond
(Protein Donor)
C14SGCYS- 3034.180Hydrophobic
C15CBCYS- 3034.010Hydrophobic
F2CBCYS- 3033.220Hydrophobic
F3CGTYR- 3094.120Hydrophobic
F2CD1TYR- 3093.420Hydrophobic
F1CGPRO- 3103.910Hydrophobic
F3CGPRO- 3103.690Hydrophobic
C17C4NNAP- 5003.510Hydrophobic