Structure of PDB 8qd3 Chain A Binding Site BS03

Receptor Information
>8qd3 Chain A (length=398) Species: 746128 (Aspergillus fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RWILGDKFDTVFPHKGSLKVLWESRWKFACSKSVYPFHDGSIEDFEPIFN
HLISKNINDAASDEYTQAFLPTASALEEKAAQALQAGKHEEASNLLCRAA
VVYRISRFPYVDITKPNSIKRVAFERQKQAYLKATSLWTQPIREVTVPHT
YRTGNDGAHIPIYIRTPAGADQSNPVPIVLIMTGLDGYRPDNSQRTHEIL
ARGWAAVVAEIPGTADCPADPADPASPDRLWDSVLSYLDQRPELNTAKMV
VWGLSAGGYYAIRAAHTHRDRLLGAIAHGPGCHYYLDPEWLAKVNDHEYP
FEITAAWATKHGYKTVEEFVAGAQKKFSLVETGIVDQPSCRLLLLNGVDD
GVVPIEDCLVLFEHGSPKEGRFYKGLPHMGYPNSLPVSYEWLEQVLAS
Ligand information
Ligand IDFLV
InChIInChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-12,14H
InChIKeyRROPNRTUMVVUED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Oc1cc(O)c2C(=O)C=C(O)C(=O)c2c1
ACDLabs 10.04O=C2c1c(O)cc(O)cc1C(=O)C(O)=C2
OpenEye OEToolkits 1.5.0c1c(cc(c2c1C(=O)C(=CC2=O)O)O)O
FormulaC10 H6 O5
NameFLAVIOLIN;
2,5,7-TRIHYDROXYNAPHTHOQUINONE
ChEMBLCHEMBL1232770
DrugBankDB02521
ZINC
PDB chain8qd3 Chain A Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qd3 Polyketide trimming shapes dihydroxynaphthalene-melanin and anthraquinone pigments
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y37 G186 D188 G189 L256 S257 M381 Y383
Binding residue
(residue number reindexed from 1)		Y35 G184 D186 G187 L254 S255 M379 Y381
Annotation score1
Enzymatic activity
Enzyme Commision number 3.7.1.-
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0016787 hydrolase activity
Biological Process
GO:0030640 polyketide catabolic process
GO:0042438 melanin biosynthetic process
GO:0046148 pigment biosynthetic process
Cellular Component
GO:0005575 cellular_component
GO:0005768 endosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8qd3, PDBe:8qd3, PDBj:8qd3
PDBsum8qd3
PubMed38491909
UniProtQ4WZB3|AYG1_ASPFU Heptaketide hydrolyase ayg1 (Gene Name=ayg1)

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