Structure of PDB 6f48 Chain A Binding Site BS01

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 IDSF4
InChIInChI=1S/4Fe.4S
InChIKeyLJBDFODJNLIPKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45
CACTVS 3.385S1[Fe]S[Fe]1.S2[Fe]S[Fe]2
FormulaFe4 S4
NameIRON/SULFUR CLUSTER
ChEMBL
DrugBank
ZINC
PDB chain6f48 Chain A Residue 301 [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)		C81 N109 C168 V170 C254
Binding residue
(residue number reindexed from 1)		C85 N113 C172 V174 C258
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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