Structure of PDB 6f48 Chain A Binding Site BS02

Receptor Information
>6f48 Chain A (length=302) Species: 2336 (Thermotoga maritima) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHMVDEILKLKKEKGYIILAHNFQIPELQDIADFVGDSLQLARKAMEL
SEKKILFLGVDFMAELVKILNPDKKVIVPDRSATCPMANRLTPEIIREYR
EKFPDAPVVLYVNSTSECKTLADVICTSANAVEVVKKLDSSVVIFGPDRN
LGEYVAEKTGKKVITIPENGHCPVHQFNAESIDAVRKKYPDAKVIVHPEC
PKPVRDKADYVGSTGQMEKIPERDPSRIFVIGTEIGMIHKLKKKFPDREF
VPLEMAVCVNMKKNTLENTLHALQTESFEVILPKEVIEKAKKPILRMFEL
MG
Ligand information
Ligand IDXQB
InChIInChI=1S/C7H9NO6/c8-5(7(13)14)4(6(11)12)1-3(10)2-9/h2-4,8,10H,1H2,(H,11,12)(H,13,14)/b8-5-/t3-,4-/m0/s1
InChIKeyVTUFCOFLPXRECR-HFOCJQNASA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH](C[CH](C(O)=O)C(=N)C(O)=O)C=O
CACTVS 3.385O[C@@H](C[C@H](C(O)=O)C(=N)C(O)=O)C=O
OpenEye OEToolkits 2.0.6C(C(C=O)O)C(C(=N)C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.6[H]/N=C(/[C@H](C[C@@H](C=O)O)C(=O)O)\C(=O)O
FormulaC7 H9 N O6
Name2-imino,3-carboxy,5-hydroxy,6-oxo hexanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6f48 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f48 Crystallographic Trapping of Reaction Intermediates in Quinolinic Acid Synthesis by NadA.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		H19 F21 D35 S36 M59 N109 H193 E195 T210
Binding residue
(residue number reindexed from 1)		H23 F25 D39 S40 M63 N113 H197 E199 T214
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.72: quinolinate synthase.
Gene Ontology
Molecular Function
GO:0008987 quinolinate synthetase A activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0046872 metal ion binding
GO:0051539 4 iron, 4 sulfur cluster binding
Biological Process
GO:0009435 NAD biosynthetic process
GO:0019363 pyridine nucleotide biosynthetic process
GO:0019805 quinolinate biosynthetic process
GO:0034628 'de novo' NAD biosynthetic process from aspartate
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:6f48, PDBe:6f48, PDBj:6f48
PDBsum6f48
PubMed29641168
UniProtQ9X1X7|NADA_THEMA Quinolinate synthase (Gene Name=nadA)

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