Structure of PDB 4e5k Chain B Binding Site BS02

Receptor Information
>4e5k Chain B (length=329) Species: 316 (Stutzerimonas stutzeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLPKLVITHRVHEEILQLLAPHCELITNQTDSTLTREEILRRCRDAQAMM
AFMPDRVDADFLQACPELRVIGCALKGFDNFDVDACTARGVWLTFVPDLL
TVPTAELAIGLAVGLGRHLRAADAFVRSGKFRGWQPRFYGTGLDNATVGF
LGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFAS
SDFILLALPLNADTLHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAAL
ERGQLGGYAADVFEMEDWARADRPQQIDPALLAHPNTLFTPHIGSAVRAV
RLEIERCAAQNILQALAGERPINAVNRLP
Ligand information
Ligand IDSO3
InChIInChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2
InChIKeyLSNNMFCWUKXFEE-UHFFFAOYSA-L
SMILES
SoftwareSMILES
CACTVS 3.341[O-][S]([O-])=O
OpenEye OEToolkits 1.5.0[O-]S(=O)[O-]
ACDLabs 10.04[O-]S([O-])=O
FormulaO3 S
NameSULFITE ION
ChEMBL
DrugBank
ZINC
PDB chain4e5k Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e5k Crystal structures of phosphite dehydrogenase provide insights into nicotinamide cofactor regeneration.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		M53 K76 G77 R237 H292
Binding residue
(residue number reindexed from 1)		M53 K76 G77 R237 H292
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M53 L100 R237 D261 E266 H292
Catalytic site (residue number reindexed from 1) M53 L100 R237 D261 E266 H292
Enzyme Commision number 1.20.1.1: phosphonate dehydrogenase.
Gene Ontology
Molecular Function
GO:0008465 hydroxypyruvate reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0030267 glyoxylate reductase (NADPH) activity
GO:0050609 phosphonate dehydrogenase activity
GO:0051287 NAD binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Cellular Component
External links
PDB RCSB:4e5k, PDBe:4e5k, PDBj:4e5k
PDBsum4e5k
PubMed22564171
UniProtO69054|PTXD_STUST Phosphonate dehydrogenase (Gene Name=ptxD)

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