Structure of PDB 6i0p Chain A Binding Site BS02

Receptor Information
>6i0p Chain A (length=301) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHMVDEILKLKKEKGYIILAHNFQIPELQDIADFVGDSLQLARKAMELS
EKKILFLGVDFMAELVKILNPDKKVIVPDRSATCPMANRLTPEIIREYRE
KFPDAPVVLYVNSTSECKTLADVICTSANAVEVVKKLDSSVVIFGPDRNL
GEYVAEKTGKKVITIPENGHCPVHQFNAESIDAVRKKYPDAKVIVHPECP
KPVRDKADYVGSTGQMEKIPERDPSRIFVIGTEIGMIHKLKKKFPDREFV
PLEMAVCVNMKKNTLENTLHALQTESFEVILPKEVIEKAKKPILRMFELM
G
Ligand information
Ligand IDQAS
InChIInChI=1S/C7H5NO4S/c9-6(10)3-1-2-4(13)8-5(3)7(11)12/h1-2H,(H,8,13)(H,9,10)(H,11,12)
InChIKeyBQRFMKROEPDXOO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(S)nc1C(O)=O
OpenEye OEToolkits 2.0.6c1cc(nc(c1C(=O)O)C(=O)O)S
FormulaC7 H5 N O4 S
Name 6-mercaptopyridine-2,3-dicarboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6i0p Chain A Residue 302 [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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PDB6i0p Design of specific inhibitors of quinolinate synthase based on [4Fe-4S] cluster coordination.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H19 F21 D35 S36 M59 N109 H193 S209 T210
Binding residue
(residue number reindexed from 1)		H22 F24 D38 S39 M62 N112 H196 S212 T213
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=4.40,IC50=40uM
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:6i0p, PDBe:6i0p, PDBj:6i0p
PDBsum6i0p
PubMed30855610
UniProtQ9X1X7|NADA_THEMA Quinolinate synthase (Gene Name=nadA)

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