Structure of PDB 8soq Chain B Binding Site BS01

Receptor Information
>8soq Chain B (length=201) Species: 220668 (Lactiplantibacillus plantarum WCFS1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NGFPEVIYGAGKTATQIVGIVQALSQQTLPILTTRLSAEKFAALQPALPT
AVYHATAQCMTVGEQPAPKTPGYIAVVTAGTADQPVAEEAAVTAETFGNR
VERVYDVGVAGIHRLFAKLDVIRGARVVIVIAGMEGALASVVGGLVDKPV
IAVPTSVGYGTSFQGMTALLTMLNSCASGITVVNIDNGFGAAYSASMVNQ
M
Ligand information
Ligand IDDND
InChIInChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
InChIKeySENPVEZBRZQVST-HISDBWNOSA-O
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
FormulaC21 H27 N6 O15 P2
NameNICOTINIC ACID ADENINE DINUCLEOTIDE;
DEAMIDO-NAD+
ChEMBL
DrugBankDB04099
ZINCZINC000008216447
PDB chain8soq Chain B Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8soq Structure of the LarB-Substrate Complex and Identification of a Reaction Intermediate during Nickel-Pincer Nucleotide Cofactor Biosynthesis.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		A124 G125 T126 D128 V154 A177 G178 M179 E180 L183
Binding residue
(residue number reindexed from 1)		A79 G80 T81 D83 V109 A132 G133 M134 E135 L138
Annotation score5
Enzymatic activity
Enzyme Commision number 2.5.1.143: pyridinium-3,5-biscarboxylic acid mononucleotide synthase.
Gene Ontology
Molecular Function
GO:0016740 transferase activity
GO:0016787 hydrolase activity
Biological Process
GO:0006189 'de novo' IMP biosynthetic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8soq, PDBe:8soq, PDBj:8soq
PDBsum8soq
PubMed37831946
UniProtF9UST0|LARB_LACPL Pyridinium-3,5-biscarboxylic acid mononucleotide synthase (Gene Name=larB)

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