Structure of PDB 5l42 Chain C Binding Site BS01

Receptor Information
>5l42 Chain C (length=257) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNAR
RPNSAITVQADLSNVATAPSAPVTLFTRCAELVAACYTHWGRCDVLVNNA
SSFYPTPLLRREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGT
NYSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGV
GPGLSVLVGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDG
GYSLTRA
Ligand information
Ligand ID6J6
InChIInChI=1S/C15H12O5/c16-9-2-4-14-10(6-9)12(18)7-15(20-14)8-1-3-11(17)13(19)5-8/h1-6,15-17,19H,7H2/t15-/m1/s1
InChIKeySHYJMIHVPPCBNP-OAHLLOKOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(c(cc1C2CC(=O)c3cc(ccc3O2)O)O)O
CACTVS 3.385Oc1ccc2O[CH](CC(=O)c2c1)c3ccc(O)c(O)c3
OpenEye OEToolkits 2.0.5c1cc(c(cc1[C@H]2CC(=O)c3cc(ccc3O2)O)O)O
CACTVS 3.385Oc1ccc2O[C@H](CC(=O)c2c1)c3ccc(O)c(O)c3
FormulaC15 H12 O5
Name(2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one
ChEMBL
DrugBank
ZINC
PDB chain5l42 Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5l42 Chroman-4-One Derivatives Targeting Pteridine Reductase 1 and Showing Anti-Parasitic Activity.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F113 L188 Y194 L226
Binding residue
(residue number reindexed from 1)		F103 L166 Y172 L204
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R17 D181 Y194
Catalytic site (residue number reindexed from 1) R13 D159 Y172
Enzyme Commision number 1.5.1.33: pteridine reductase.
Gene Ontology
Molecular Function
GO:0004155 6,7-dihydropteridine reductase activity
GO:0016491 oxidoreductase activity
GO:0047040 pteridine reductase activity
Biological Process
GO:0006729 tetrahydrobiopterin biosynthetic process
GO:0031427 response to methotrexate
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5l42, PDBe:5l42, PDBj:5l42
PDBsum5l42
PubMed28282886
UniProtQ01782|PTR1_LEIMA Pteridine reductase 1 (Gene Name=PTR1)

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