Structure of PDB 6ora Chain A Binding Site BS02

Receptor Information
>6ora 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
HYVAKMTGKKIIPVPSKGHCYVHQKFTLDDVERAKKLHPNAKLMIHPQCI
PEVQEKADIIASTGGMIKRACEWDEWVVFTEREMVYRLRKLYPQKKFYPA
REDAFCIGMKAITLKNIYESLKDMKYKVEVPEEIARKARKAIERMLEMS
Ligand information
Ligand ID5XW
InChIInChI=1S/C7H9NO6/c9-2-1-5(10)8-4(7(13)14)3-6(11)12/h2,5,10H,1,3H2,(H,11,12)(H,13,14)/b8-4-/t5-/m1/s1
InChIKeyBKMLHLNYNPUNII-RZTYMHDWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5C(C=O)C(/N=C(/CC(=O)O)\C(=O)O)O
CACTVS 3.385O[C@H](CC=O)N=C(CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.5C(C=O)C(N=C(CC(=O)O)C(=O)O)O
CACTVS 3.385O[CH](CC=O)N=C(CC(O)=O)C(O)=O
FormulaC7 H9 N O6
Name(2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid
ChEMBL
DrugBank
ZINC
PDB chain6ora Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6ora An Unexpected Species Determined by X-ray Crystallography that May Represent an Intermediate in the Reaction Catalyzed by Quinolinate Synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H21 D37 S38 L39 N111 T125 S126 A127 H196 Q198 S212 T213
Binding residue
(residue number reindexed from 1)		H21 D37 S38 L39 N111 T125 S126 A127 H196 Q198 S212 T213
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ora, PDBe:6ora, PDBj:6ora
PDBsum6ora
PubMed31390192
UniProtO57767|NADA_PYRHO Quinolinate synthase (Gene Name=nadA)

[Back to BioLiP]