Structure of PDB 3rwb Chain A Binding Site BS02

Receptor Information
>3rwb Chain A (length=247) Species: 381 (Mesorhizobium loti) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TERLAGKTALVTGAAQGIGKAIAARLAADGATVIVSDINAEGAKAAAASI
GKKARAIAADISDPGSVKALFAEIQALTGGIDILVNNASIVPFVAWDDVD
LDHWRKIIDVNLTGTFIVTRAGTDQMRAAGKAGRVISIASNTFFAGTPNM
AAYVAAKGGVIGFTRALATELGKYNITANAVTPGLIESDGVKASPHNEAF
GFVEMLQAMKGKGQPEHIADVVSFLASDDARWITGQTLNVDAGMVRH
Ligand information
Ligand ID4PL
InChIInChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3
InChIKeyHHPDVQLBYQFYFA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1ncc2COC(=O)c2c1O
OpenEye OEToolkits 1.7.2Cc1c(c2c(cn1)COC2=O)O
ACDLabs 12.01O=C1OCc2c1c(O)c(nc2)C
FormulaC8 H7 N O3
Name7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one;
4-Pyridoxolactone
ChEMBL
DrugBank
ZINCZINC000000895443
PDB chain3rwb Chain A Residue 252 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rwb Crystal structure of complex of 4PAL (4-Pyridoxolactone) and PLDH (tetrameric pyridoxal 4-dehydrogenase) from Mesorhizobium loti
Resolution1.699 Å
Binding residue
(original residue number in PDB)		S141 N142 T143 M151 Y154 L186 H197
Binding residue
(residue number reindexed from 1)		S140 N141 T142 M150 Y153 L185 H196
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) G18 S141 Y154 K158
Catalytic site (residue number reindexed from 1) G17 S140 Y153 K157
Enzyme Commision number 1.1.1.107: pyridoxal 4-dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0050235 pyridoxal 4-dehydrogenase activity
Biological Process
GO:0042820 vitamin B6 catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3rwb, PDBe:3rwb, PDBj:3rwb
PDBsum3rwb
PubMed
UniProtQ988B7|PLDH_RHILO Pyridoxal 4-dehydrogenase (Gene Name=pldh-t)

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