Structure of PDB 2bf7 Chain D Binding Site BS02

Receptor Information
>2bf7 Chain D (length=253) Species: 5664 (Leishmania major) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVPVALVTGAAKRLGRSIAEGLHAEGYAVCLHYHRSAAEANALSATLNAR
RPNSAITVQADLSNVATAPPVTLFTRCAELVAACYTHWGRCDVLVNNASS
FYPTPLLRREAMETATADLFGSNAIAPYFLIKAFAHRVAGTPAKHRGTNY
SIINMVDAMTNQPLLGYTIYTMAKGALEGLTRSAALELAPLQIRVNGVGP
GLSVLVRSKVPLYQRDSSAAEVSDVVIFLCSSKAKYITGTCVKVDGGYSL
TRA
Ligand information
Ligand IDHBI
InChIInChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3,6,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,6-/m0/s1
InChIKeyFEMXZDUTFRTWPE-DZSWIPIPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(C1=NC2=C(NC1)N=C(NC2=O)N)O)O
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H](C1=NC2=C(NC1)N=C(NC2=O)N)O)O
CACTVS 3.341C[C@H](O)[C@H](O)C1=NC2=C(NC1)N=C(N)NC2=O
ACDLabs 10.04O=C1NC(=NC=2NCC(=NC1=2)C(O)C(O)C)N
CACTVS 3.341C[CH](O)[CH](O)C1=NC2=C(NC1)N=C(N)NC2=O
FormulaC9 H13 N5 O3
Name7,8-DIHYDROBIOPTERIN
ChEMBL
DrugBankDB04400
ZINCZINC000018181336
PDB chain2bf7 Chain D Residue 1290 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bf7 Structures of Leishmania Major Pteridine Reductase Complexes Reveal the Active Site Features Important for Ligand Binding and to Guide Inhibitor Design
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S111 F113 Y194 L226
Binding residue
(residue number reindexed from 1)		S99 F101 Y170 L202
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) R17 D181 Y194
Catalytic site (residue number reindexed from 1) R13 D157 Y170
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:2bf7, PDBe:2bf7, PDBj:2bf7
PDBsum2bf7
PubMed16055151
UniProtQ01782|PTR1_LEIMA Pteridine reductase 1 (Gene Name=PTR1)

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