Structure of PDB 3oet Chain B Binding Site BS01

Receptor Information
>3oet Chain B (length=377) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMKILVDENMPYARELFSRLGEVKAVPGPIVEELNHADALMVRSVTKV
NESLLSGTPINFVGTATAGTDHVDEAWLKQAGIGFSAAPGCNAIAVVEYV
FSALLMLAERDGFSLRDRTIGIVGVGNVGSRLQTRLEALGIRTLLCDPPR
AARGDEGDFRTLDELVQEADVLTFHTPLYKDGPYKTLHLADETLIRRLKP
GAILINACRGPVVDNAALLARLNAGQPLSVVLDVWEGEPDLNVALLEAVD
IGTSHIAGYTLEGKARGTTQVFEAYSAFIGREQRVALETLLPAPEFGRIT
LHGPLDQPTLKRLAHLVYDVRRDDAPLRKVAGIPGEFDKLRKNYLERREW
SSLYVMCDDETAAALLCKLGFNAVHHP
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 chain3oet Chain B Residue 379 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3oet D-Erythronate-4-Phosphate Dehydrogenase complexed with NAD
Resolution2.36 Å
Binding residue
(original residue number in PDB)		N91 V95 G123 G125 N126 V127 D146 P147 P148 H174 T175 P176 Y178 Y183 T185 A206 C207 R208 D232 H254 A256 G257
Binding residue
(residue number reindexed from 1)		N92 V96 G124 G126 N127 V128 D147 P148 P149 H175 T176 P177 Y179 Y184 T186 A207 C208 R209 D233 H255 A257 G258
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N91 R208 D232 E235 E237 G251 H254
Catalytic site (residue number reindexed from 1) N92 R209 D233 E236 E238 G252 H255
Enzyme Commision number 1.1.1.290: 4-phosphoerythronate dehydrogenase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0033711 4-phosphoerythronate dehydrogenase activity
GO:0046983 protein dimerization activity
GO:0051287 NAD binding
Biological Process
GO:0008615 pyridoxine biosynthetic process
GO:0036001 'de novo' pyridoxal 5'-phosphate biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3oet, PDBe:3oet, PDBj:3oet
PDBsum3oet
PubMed
UniProtP60802|PDXB_SALTY Erythronate-4-phosphate dehydrogenase (Gene Name=pdxB)

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