Structure of PDB 4i3u Chain E Binding Site BS01

Receptor Information
>4i3u Chain E (length=473) Species: 266834 (Sinorhizobium meliloti 1021) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HEPMRIAGRLVDTDDRVEVRYPWNDTVVGTVPAGRAEHAREAFAIAAAYQ
PKLTRYERQKILLATAEALAARKEEISDVITLELGISKADSLYEVGRAFD
VFTLAGQMCIRDDGEIFSCDLTPHGKARKIFTMREPLTAISAITPFNHPL
NMVAHKVAPAIATNNCVVVKPTELTPMTALLLADILYEAGLPPEMLSVVT
GWPADIGMEMITNPHVDLVTFTGSVPVGKLIAANAHYKRQVLELGGNDPL
IILNDLSDDDLARAADLAVAGATKNSGQRCTAVKRILCQESVADRFVPLV
LERAKRLRFGDPMDRSTDLGTVIHEKAAALFEERVMRAAEEGADILYHPG
RSGALLPPIVVDRVPHQSDLVLEETFGPIIPIVRVPDDDDATITLSNSTA
FGLSSGVCTNDYRRMQKYIAGLKVGTVNIWEVPGYRIEMSPFGGIKDSGN
GYKEGVIEAMKSFTNVKTFSLPW
Ligand information
Ligand IDPOA
InChIInChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)
InChIKeyYEMKIGUKNDOZEG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[P](O)(=O)CC=O
OpenEye OEToolkits 1.5.0C(C=O)P(=O)(O)O
ACDLabs 10.04O=CCP(=O)(O)O
FormulaC2 H5 O4 P
NamePHOSPHONOACETALDEHYDE
ChEMBL
DrugBankDB03174
ZINC
PDB chain4i3u Chain E Residue 500 [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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PDB4i3u Structure and function of phosphonoacetaldehyde dehydrogenase: the missing link in phosphonoacetate formation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R108 H159 M163 R290 C291 T292
Binding residue
(residue number reindexed from 1)		R97 H148 M152 R279 C280 T281
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) N158 K181 E254 C291 E385 E465
Catalytic site (residue number reindexed from 1) N147 K170 E243 C280 E374 E454
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:4i3u, PDBe:4i3u, PDBj:4i3u
PDBsum4i3u
PubMed24361046
UniProtQ92UV7|PHNY_RHIME Phosphonoacetaldehyde dehydrogenase (Gene Name=phnY)

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