Structure of PDB 4zk6 Chain A Binding Site BS01

Receptor Information
>4zk6 Chain A (length=299) Species: 70601 (Pyrococcus horikoshii OT3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDLVEEILRLKEERNAIILAHNYQLPEVQDIADFIGDSLELARRATRVDA
DVIVFAGVDFMAETAKILNPDKVVLIPSREATCAMANMLKVEHILEAKRK
YPNAPVVLYVNSTAEAKAYADVTVTSANAVEVVKKLDSDVVIFGPDKNLA
HYVAKMTGKKIIPVPSKGHCYVHQKFTLDDVERAKKLHPNAKLMIHPECI
PEVQEKADIIASTGGMIKRACEWDEWVVFTEREMVYRLRKLYPQKKFYPA
REDAFCIGMKAITLKNIYESLKDMKYKVEVPEEIARKARKAIERMLEMS
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 chain4zk6 Chain A Residue 401 [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)		Y23 C83 M85 C170 C256
Binding residue
(residue number reindexed from 1)		Y23 C83 M85 C170 C256
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

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Biological Process
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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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