Structure of PDB 5f3d Chain A Binding Site BS02

Receptor Information
>5f3d 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]
HHHHHMVDEILKLKKEKGYIILAHNYQIPELQDIADFVGDSLQLARKAME
LSEKKILFLGVDFMAELVKILNPDKKVIVPDRSATCPMANRLTPEIIREY
REKFPDAPVVLFVNSTSECKTLADVICTSANAVEVVKKLDSSVVIFGPDR
NLGEYVAEKTGKKVITIPENGHCPVHQFNAESIDAVRKKYPDAKVIVHPE
CPKPVRDKADYVGSTGQMEKIPERDPSRIFVIGTEIGMIHKLKKKFPDRE
FVPLEMAVCVNMKKNTLENTLHALQTESFEVILPKEVIEKAKKPILRMFE
LMG
Ligand information
Ligand ID5UK
InChIInChI=1S/C7H9NO6/c8-5(7(13)14)4(6(11)12)1-3(10)2-9/h4,8-9H,1-2H2,(H,11,12)(H,13,14)/b8-5+/t4-/m0/s1
InChIKeyRVRAXUFLRLVVQJ-FMAAMLBYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4[H]/N=C(\[C@H](CC(=O)CO)C(=O)O)/C(=O)O
CACTVS 3.385OCC(=O)C[CH](C(O)=O)C(=N)C(O)=O
CACTVS 3.385OCC(=O)C[C@H](C(O)=O)C(=N)C(O)=O
OpenEye OEToolkits 2.0.4C(C(C(=N)C(=O)O)C(=O)O)C(=O)CO
ACDLabs 12.01OC(\C(=N)C(C(O)=O)CC(CO)=O)=O
FormulaC7 H9 N O6
Name2-IMINO,3-CARBOXY,5-OXO,6-HYDROXY HEXANOIC ACID
ChEMBL
DrugBank
ZINC
PDB chain5f3d 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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PDB5f3d Crystal Structures of Quinolinate Synthase in Complex with a Substrate Analogue, the Condensation Intermediate, and Substrate-Derived Product.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H19 S36 M59 T123 S124 H193 E195 T210
Binding residue
(residue number reindexed from 1)		H24 S41 M64 T128 S129 H198 E200 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:5f3d, PDBe:5f3d, PDBj:5f3d
PDBsum5f3d
PubMed27545412
UniProtQ9X1X7|NADA_THEMA Quinolinate synthase (Gene Name=nadA)

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