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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:

4std

2.150 Å

X-ray

1999-02-10

Activity from ChEMBL: What is pChEMBL ?
MinMeanMedianStandard DeviationMaxCount
pChEMBL:10.33010.33010.3300.00010.3403

List of CHEMBLId :

CHEMBL38912


Interactomes:
Molecular Function:
Binding Site :

Uniprot Annotation

Name:Scytalone dehydratase
ID:SCYD_MAGO7
AC:P56221
Organism:Magnaporthe oryzae
Reign:Eukaryota
TaxID:242507
EC Number:4.2.1.94


Chains:

Chain Name:Percentage of Residues
within binding site
C100 %


Ligand binding site composition:

B-Factor:39.907
Number of residues:34
Including
Standard Amino Acids: 34
Non Standard Amino Acids: 0
Water Molecules: 0
Cofactors:
Metals:

Cavity properties

LigandabilityVolume (Å3)
1.817327.375

% Hydrophobic% Polar
76.2923.71
According to VolSite

Ligand :
4std_3 Structure
HET Code: BFS
Formula: C15H13BrFNO2
Molecular weight: 338.172 g/mol
DrugBank ID: DB02880
Buried Surface Area:73.69 %
Polar Surface area: 49.33 Å2
Number of
H-Bond Acceptors: 2
H-Bond Donors: 2
Rings: 2
Aromatic rings: 2
Anionic atoms: 0
Cationic atoms: 0
Rule of Five Violation: 0
Rotatable Bonds: 3

Mass center Coordinates

XYZ
118.27874.520310.3132


Binding mode :
What is Poseview ?
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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
CE2CE2TYR- 303.580Hydrophobic
BR4CZPHE- 534.290Hydrophobic
C5'CZPHE- 533.290Hydrophobic
BR4CD2LEU- 544.020Hydrophobic
C2'CEMET- 694.190Hydrophobic
CE2CG1VAL- 753.740Hydrophobic
BR4CG2VAL- 754.420Hydrophobic
C1'CG1VAL- 753.750Hydrophobic
CE2CGLEU- 763.650Hydrophobic
C3CD2LEU- 1063.650Hydrophobic
F5CBVAL- 1083.860Hydrophobic
C4CG2VAL- 1083.560Hydrophobic
C5CBALA- 1274.20Hydrophobic
C4CBSER- 1294.450Hydrophobic
O2ND2ASN- 1313.23173.66H-Bond
(Protein Donor)
C2CBPRO- 1493.950Hydrophobic
F5CD1ILE- 1513.940Hydrophobic
F5CE1PHE- 1583.20Hydrophobic