Structure of PDB 4i3t Chain B Binding Site BS01

Receptor Information
>4i3t Chain B (length=474) Species: 266834 (Sinorhizobium meliloti 1021) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RHEPMRIAGRLVDTDDRVEVRYPWNDTVVGTVPAGRAEHAREAFAIAAAY
QPKLTRYERQKILLATAEALAARKEEISDVITLELGISKADSLYEVGRAF
DVFTLAGQMCIRDDGEIFSCDLTPHGKARKIFTMREPLTAISAITPFNHP
LNMVAHKVAPAIATNNCVVVKPTELTPMTALLLADILYEAGLPPEMLSVV
TGWPADIGMEMITNPHVDLVTFTGSVPVGKLIAANAHYKRQVLELGGNDP
LIILNDLSDDDLARAADLAVAGATKNSGQRCTAVKRILCQESVADRFVPL
VLERAKRLRFGDPMDRSTDLGTVIHEKAAALFEERVMRAAEEGADILYHP
GRSGALLPPIVVDRVPHQSDLVLEETFGPIIPIVRVPDDDDATITLSNST
AFGLSSGVCTNDYRRMQKYIAGLKVGTVNIWEVPGYRIEMSPFGGIKDSG
NGYKEGVIEAMKSFTNVKTFSLPW
Ligand information
Ligand IDPO4
InChIInChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3
InChIKeyNBIIXXVUZAFLBC-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341[O-][P]([O-])([O-])=O
ACDLabs 10.04[O-]P([O-])([O-])=O
OpenEye OEToolkits 1.5.0[O-]P(=O)([O-])[O-]
FormulaO4 P
NamePHOSPHATE ION
ChEMBL
DrugBankDB14523
ZINC
PDB chain4i3t Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4i3t Structure and function of phosphonoacetaldehyde dehydrogenase: the missing link in phosphonoacetate formation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H159 R290 C291 T292
Binding residue
(residue number reindexed from 1)		H149 R280 C281 T282
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N158 K181 E254 C291 E385 E465
Catalytic site (residue number reindexed from 1) N148 K171 E244 C281 E375 E455
Enzyme Commision number 1.2.1.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008911 lactaldehyde dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor

View graph for
Molecular Function
External links
PDB RCSB:4i3t, PDBe:4i3t, PDBj:4i3t
PDBsum4i3t
PubMed24361046
UniProtQ92UV7|PHNY_RHIME Phosphonoacetaldehyde dehydrogenase (Gene Name=phnY)

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