Structure of PDB 4zk6 Chain B Binding Site BS01

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 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 B 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)		C83 A84 C170 C256
Binding residue
(residue number reindexed from 1)		C82 A83 C169 C255
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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