Structure of PDB 5dwv Chain A Binding Site BS01

Receptor Information
>5dwv Chain A (length=431) Species: 7054 (Photinus pyralis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNIT
YAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAV
APANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIM
DSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSGLPK
GVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYL
ICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDL
SNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGD
DKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPE
ATNALIDKDGWLHSGDIAYWDEDEHFFIVDR
Ligand information
Ligand ID5J4
InChIInChI=1S/C14H9N3OS2/c18-12-7-19-13(17-12)14-16-10-5-4-9(6-11(10)20-14)15-8-2-1-3-8/h1-7,15,18H
InChIKeyAMUPGDQXMKYKJQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc1NC3=CC=C3)sc(n2)c4nc(cs4)O
CACTVS 3.385Oc1csc(n1)c2sc3cc(NC4=CC=C4)ccc3n2
ACDLabs 12.01c1(ccc3c(c1)sc(c2scc(n2)O)n3)NC4=CC=C4
FormulaC14 H9 N3 O S2
Name2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol
ChEMBL
DrugBank
ZINCZINC000584904764
PDB chain5dwv Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5dwv Crystal structure of the Luciferase complexed with substrate analogue
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H245 F247 G315 R337 G339 G341 L342 S347 A348
Binding residue
(residue number reindexed from 1)		H239 F241 G309 R331 G333 G335 L336 S341 A342
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S198 R218 H245 T343 E344
Catalytic site (residue number reindexed from 1) S196 R212 H239 T337 E338
Enzyme Commision number 1.13.12.7: firefly luciferase.
Gene Ontology
Molecular Function
GO:0004467 long-chain fatty acid-CoA ligase activity
GO:0004497 monooxygenase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
GO:0047077 Photinus-luciferin 4-monooxygenase (ATP-hydrolyzing) activity
GO:0051087 protein-folding chaperone binding
Biological Process
GO:0001676 long-chain fatty acid metabolic process
GO:0008218 bioluminescence
GO:0046949 fatty-acyl-CoA biosynthetic process
Cellular Component
GO:0005777 peroxisome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5dwv, PDBe:5dwv, PDBj:5dwv
PDBsum5dwv
PubMed
UniProtP08659|LUCI_PHOPY Luciferin 4-monooxygenase

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