Structure of PDB 8qd2 Chain B Binding Site BS01

Receptor Information
>8qd2 Chain B (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 IDQPI
InChIInChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H
InChIKeyXOOMNEFVDUTJPP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(cc2O)O
CACTVS 3.385Oc1cc(O)c2ccccc2c1
FormulaC10 H8 O2
Namenaphthalene-1,3-diol;
1,3-Dihydroxynaphthalene
ChEMBL
DrugBank
ZINC
PDB chain8qd2 Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8qd2 Polyketide trimming shapes dihydroxynaphthalene-melanin and anthraquinone pigments
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y37 M381 Y383
Binding residue
(residue number reindexed from 1)		Y35 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:8qd2, PDBe:8qd2, PDBj:8qd2
PDBsum8qd2
PubMed38491909
UniProtQ4WZB3|AYG1_ASPFU Heptaketide hydrolyase ayg1 (Gene Name=ayg1)

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