Structure of PDB 4zk6 Chain B Binding Site BS02

Receptor Information
>4zk6 Chain B (length=298) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLVEEILRLKEERNAIILAHNYQLPEVQDIADFIGDSLELARRATRVDAD
VIVFAGVDFMAETAKILNPDKVVLIPSREATCAMANMLKVEHILEAKRKY
PNAPVVLYVNSTAEAKAYADVTVTSANAVEVVKKLDSDVVIFGPDKNLAH
YVAKMTGKKIIPVPSKGHCYVHQKFTLDDVERAKKLHPNAKLMIHPECIP
EVQEKADIIASTGGMIKRACEWDEWVVFTEREMVYRLRKLYPQKKFYPAR
EDAFCIGMKAITLKNIYESLKDMKYKVEVPEEIARKARKAIERMLEMS
Ligand information
Ligand IDNTM
InChIInChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKeyGJAWHXHKYYXBSV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(nc1)C(=O)O)C(=O)O
CACTVS 3.341OC(=O)c1cccnc1C(O)=O
ACDLabs 10.04O=C(O)c1ncccc1C(=O)O
FormulaC7 H5 N O4
NameQUINOLINIC ACID
ChEMBLCHEMBL286204
DrugBankDB01796
ZINCZINC000000331671
PDB chain4zk6 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zk6 Structure of Quinolinate Synthase from Pyrococcus horikoshii in the Presence of Its Product, Quinolinic Acid.
Resolution1.895 Å
Binding residue
(original residue number in PDB)		H21 Y23 S38 Y109 H173 H196 E198
Binding residue
(residue number reindexed from 1)		H20 Y22 S37 Y108 H172 H195 E197
Annotation score5
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

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Molecular Function
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Cellular Component
External links
PDB RCSB:4zk6, PDBe:4zk6, PDBj:4zk6
PDBsum4zk6
PubMed27224840
UniProtO57767|NADA_PYRHO Quinolinate synthase (Gene Name=nadA)

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