Structure of PDB 6r6u Chain B Binding Site BS02

Receptor Information
>6r6u Chain B (length=457) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SITESFATAIHGLKVGHLTDRVIQRSKRMILDTLGAGFLGTTTEVFHIAS
QYSKIYSSNISSTVWGQPDIRLPPTYAAFVNGVAIHSMDFDDTWHPATHP
SGAVLPVLTALAEALPRSPKFSGLDLLLAFNVGIEVQGRLLHFAKEANDM
PKRFHPPSVVGTLGSAAAASKFLGLSSTKCREALAIAVSHAGAPMANAAT
QTKPLHIGNAAKHGIEAAFLAMLGLQGNKQVLDLEAGFGAFYANYSPKVL
PSIASYSWLLDQQDVAFKRFPAHLSTHWVADAAASVRKHLVAERALLPTD
YIKRIVLRIPNVQYVNRPFPVSEHEARHSFQYVACAMLLDGGITVPSFHE
CQINRPQVRELLSKVELEYPPDNLPSFNILYCEISVTLKDGATFTDRSDT
FYGHWRKPLSQEDLEEKFRANASKMLSWDTVESLIKIVKNLEDLEDCSVL
TTLLKGP
Ligand information
Ligand IDBU3
InChIInChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
InChIKeyOWBTYPJTUOEWEK-QWWZWVQMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C)O)O
CACTVS 3.341C[C@@H](O)[C@@H](C)O
ACDLabs 10.04OC(C)C(O)C
OpenEye OEToolkits 1.5.0CC(C(C)O)O
CACTVS 3.341C[CH](O)[CH](C)O
FormulaC4 H10 O2
Name(R,R)-2,3-BUTANEDIOL
ChEMBL
DrugBank
ZINCZINC000000901616
PDB chain6r6u Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6r6u Crystal structure ofcis-aconitate decarboxylase reveals the impact of naturally occurring human mutations on itaconate synthesis.
Resolution1.705 Å
Binding residue
(original residue number in PDB)		T397 F398
Binding residue
(residue number reindexed from 1)		T393 F394
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.6: cis-aconitate decarboxylase.
Gene Ontology
Molecular Function
GO:0016829 lyase activity
GO:0042803 protein homodimerization activity
GO:0047613 aconitate decarboxylase activity
Biological Process
GO:0002760 positive regulation of antimicrobial humoral response
GO:0006952 defense response
GO:0006954 inflammatory response
GO:0007566 embryo implantation
GO:0032088 negative regulation of NF-kappaB transcription factor activity
GO:0032480 negative regulation of type I interferon production
GO:0034136 negative regulation of toll-like receptor 2 signaling pathway
GO:0034144 negative regulation of toll-like receptor 4 signaling pathway
GO:0035458 cellular response to interferon-beta
GO:0045087 innate immune response
GO:0045824 negative regulation of innate immune response
GO:0050728 negative regulation of inflammatory response
GO:0051607 defense response to virus
GO:0071219 cellular response to molecule of bacterial origin
GO:0071222 cellular response to lipopolysaccharide
GO:0071346 cellular response to type II interferon
GO:0071347 cellular response to interleukin-1
GO:0071356 cellular response to tumor necrosis factor
GO:0071393 cellular response to progesterone stimulus
GO:0072573 tolerance induction to lipopolysaccharide
GO:2000379 positive regulation of reactive oxygen species metabolic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6r6u, PDBe:6r6u, PDBj:6r6u
PDBsum6r6u
PubMed31548418
UniProtA6NK06|IRG1_HUMAN Cis-aconitate decarboxylase (Gene Name=ACOD1)

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