Structure of PDB 5lqm Chain A Binding Site BS02

Receptor Information
>5lqm Chain A (length=303) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHHMVDEILKLKKEKGYIILAHNFQIPELQDIADFVGDSLQLARKAME
LSEKKILFLGVDFMAELVKILNPDKKVIVPDRSATCPMANRLTPEIIREY
REKFPDAPVVLYVNSTSECKTLADVICTSANAVEVVKKLDSSVVIFGPDR
NLGEYVAEKTGKKVITIPENGHCPVHQFNAESIDAVRKKYPDAKVIVHPE
CPKPVRDKADYVGSTGQMEKIPERDPSRIFVIGTEIGMIHKLKKKFPDRE
FVPLEMAVCVNMKKNTLENTLHALQTESFEVILPKEVIEKAKKPILRMFE
LMG
Ligand information
Ligand IDFLC
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
ACDLabs 10.04O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
FormulaC6 H5 O7
NameCITRATE ANION
ChEMBL
DrugBank
ZINC
PDB chain5lqm 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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PDB5lqm Crystal Structures of Quinolinate Synthase in Complex with a Substrate Analogue, the Condensation Intermediate, and Substrate-Derived Product.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		H19 F21 D35 S36 Y107 N109 T123 S124 H193 E195 S209 T210
Binding residue
(residue number reindexed from 1)		H24 F26 D40 S41 Y112 N114 T128 S129 H198 E200 S214 T215
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:5lqm, PDBe:5lqm, PDBj:5lqm
PDBsum5lqm
PubMed27545412
UniProtQ9X1X7|NADA_THEMA Quinolinate synthase (Gene Name=nadA)

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