Structure of PDB 4e5d Chain A Binding Site BS01

Receptor Information
>4e5d Chain A (length=425) Species: 7054 (Photinus pyralis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNIT
YAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAV
APANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIM
DSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSLPKG
VALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLI
CGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLS
NLHEIASGLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPG
AVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNA
LIDKDGWLHSGDIAYWDEDEHFFIV
Ligand information
Ligand ID0NJ
InChIInChI=1S/C14H10FNOS/c1-17-9-6-7-12-13(8-9)18-14(16-12)10-4-2-3-5-11(10)15/h2-8H,1H3
InChIKeyPPGLEUILAOUYQO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc3ccccc3c1nc2ccc(OC)cc2s1
OpenEye OEToolkits 1.7.6COc1ccc2c(c1)sc(n2)c3ccccc3F
CACTVS 3.370COc1ccc2nc(sc2c1)c3ccccc3F
FormulaC14 H10 F N O S
Name2-(2-fluorophenyl)-6-methoxy-1,3-benzothiazole
ChEMBLCHEMBL508666
DrugBank
ZINCZINC000013831164
PDB chain4e5d 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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PDB4e5d Firefly luciferase in chemical biology: a compendium of inhibitors, mechanistic evaluation of chemotypes, and suggested use as a reporter.
Resolution2.201 Å
Binding residue
(original residue number in PDB)		H245 G246 F247 G315 G341 L342 T343 S347 A348
Binding residue
(residue number reindexed from 1)		H238 G239 F240 G308 G331 L332 T333 S337 A338
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.22,IC50=0.6uM
BindingDB: IC50=600nM
Enzymatic activity
Catalytic site (original residue number in PDB) S198 R218 H245 T343 E344
Catalytic site (residue number reindexed from 1) S196 R211 H238 T333 E334
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:4e5d, PDBe:4e5d, PDBj:4e5d
PDBsum4e5d
PubMed22921073
UniProtP08659|LUCI_PHOPY Luciferin 4-monooxygenase

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