Structure of PDB 7pxx Chain B Binding Site BS01

Receptor Information
>7pxx Chain B (length=265) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNAR
RPNSAITVQADLSNVATAPAPVTLFTRCAELVAACYTHWGRCDVLVNNAS
SFYPTPLLRREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTN
YSIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVG
PGLSVLVDDMPPAVWEGHRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYIT
GTCVKVDGGYSLTRA
Ligand information
Ligand IDFOL
InChIInChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChIKeyOVBPIULPVIDEAO-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N
CACTVS 3.341NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1
CACTVS 3.341NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1
ACDLabs 10.04O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O
FormulaC19 H19 N7 O6
NameFOLIC ACID
ChEMBLCHEMBL1622
DrugBankDB00158
ZINCZINC000008577218
PDB chain7pxx Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pxx Crystal structure of the ternary complex of Leishmania major pteridine reductase 1 with the cofactor NADP + /NADPH and the substrate folic acid.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		S111 F113 Y194 L226
Binding residue
(residue number reindexed from 1)		S100 F102 Y171 L203
Annotation score1
Enzymatic activity
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:7pxx, PDBe:7pxx, PDBj:7pxx
PDBsum7pxx
PubMed35400669
UniProtQ01782|PTR1_LEIMA Pteridine reductase 1 (Gene Name=PTR1)

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