Structure of PDB 4i3x Chain B Binding Site BS01

Receptor Information
>4i3x 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]
HEPMRIAGRLVDTDDRVEVRYPWNDTVVGTVPAGRAEHAREAFAIAAAYQ
PKLTRYERQKILLATAEALAARKEEISDVITLELGISKADSLYEVGRAFD
VFTLAGQMCIRDDGEIFSCDLTPHGKARKIFTMREPLTAISAITPFNHPL
NMVAHKVAPAIATNNCVVVKPTELTPMTALLLADILYEAGLPPEMLSVVT
GWPADIGMEMITNPHVDLVTFTGSVPVGKLIAANAHYKRQVLELGGNDPL
IILNDLSDDDLARAADLAVAGATKNSGQRCTAVKRILCQESVADRFVPLV
LERAKRLRFGDPMDRSTDLGTVIHEKAAALFEERVMRAAEEGADILYHPG
RSGALLPPIVVDRVPHQSDLVLEETFGPIIPIVRVPDDDDATITLSNSTA
FGLSSGVCTNDYRRMQKYIAGLKVGTVNIWEVPGYRIEMSPFGGIKDSGN
GYKEGVIEAMKSFTNVKTFSLPWP
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain4i3x 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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PDB4i3x Structure and function of phosphonoacetaldehyde dehydrogenase: the missing link in phosphonoacetate formation.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		I154 T155 P156 F157 N158 K181 T183 P214 G218 F232 T233 G234 S235 V238 E254 L255 C291 E385 F387 F453
Binding residue
(residue number reindexed from 1)		I143 T144 P145 F146 N147 K170 T172 P203 G207 F221 T222 G223 S224 V227 E243 L244 C280 E374 F376 F442
Annotation score4
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:4i3x, PDBe:4i3x, PDBj:4i3x
PDBsum4i3x
PubMed24361046
UniProtQ92UV7|PHNY_RHIME Phosphonoacetaldehyde dehydrogenase (Gene Name=phnY)

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