Structure of PDB 4i3w Chain F Binding Site BS01

Receptor Information
>4i3w Chain F (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 IDG3H
InChIInChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1
InChIKeyLXJXRIRHZLFYRP-VKHMYHEASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C([C@H](C=O)O)OP(=O)(O)O
OpenEye OEToolkits 1.7.0C(C(C=O)O)OP(=O)(O)O
CACTVS 3.370O[CH](CO[P](O)(O)=O)C=O
ACDLabs 12.01O=P(OCC(O)C=O)(O)O
CACTVS 3.370O[C@H](CO[P](O)(O)=O)C=O
FormulaC3 H7 O6 P
NameGLYCERALDEHYDE-3-PHOSPHATE
ChEMBLCHEMBL1232918
DrugBankDB02263
ZINCZINC000003869936
PDB chain4i3w Chain F 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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PDB4i3w Structure and function of phosphonoacetaldehyde dehydrogenase: the missing link in phosphonoacetate formation.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		R108 H159 M163 R290 C291 R447
Binding residue
(residue number reindexed from 1)		R97 H148 M152 R279 C280 R436
Annotation score1
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:4i3w, PDBe:4i3w, PDBj:4i3w
PDBsum4i3w
PubMed24361046
UniProtQ92UV7|PHNY_RHIME Phosphonoacetaldehyde dehydrogenase (Gene Name=phnY)

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