Structure of PDB 3rix Chain A Binding Site BS01

Receptor Information
>3rix Chain A (length=428) 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
NLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDD
KPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEA
TNALIDKDGWLHSGDIAYWDEDEHFFIV
Ligand information
Ligand ID923
InChIInChI=1S/C27H28O7/c1-26(2,30)21-12-16-9-14(5-7-18(16)32-21)10-20-24(28)23(25(29)34-20)15-6-8-19-17(11-15)13-22(33-19)27(3,4)31/h5-11,21-22,28,30-31H,12-13H2,1-4H3/b20-10-/t21-,22-/m1/s1
InChIKeyYPXKKOMPEGAWMY-JQOCIHOLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C1Cc2cc(ccc2O1)C=C3C(=C(C(=O)O3)c4ccc5c(c4)CC(O5)C(C)(C)O)O)O
CACTVS 3.370CC(C)(O)[CH]1Cc2cc(ccc2O1)C=C3OC(=O)C(=C3O)c4ccc5O[CH](Cc5c4)C(C)(C)O
ACDLabs 12.01O=C3O/C(C(O)=C3c2cc1c(OC(C(O)(C)C)C1)cc2)=C\c5ccc4OC(C(O)(C)C)Cc4c5
OpenEye OEToolkits 1.7.6CC(C)([C@H]1Cc2cc(ccc2O1)/C=C\3/C(=C(C(=O)O3)c4ccc5c(c4)C[C@@H](O5)C(C)(C)O)O)O
CACTVS 3.370CC(C)(O)[C@H]1Cc2cc(ccc2O1)\C=C3/OC(=O)C(=C3O)c4ccc5O[C@H](Cc5c4)C(C)(C)O
FormulaC27 H28 O7
Name(5Z)-4-hydroxy-3-[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]-5-{[(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}furan-2(5H)-one;
Aspulvinone J-CR
ChEMBL
DrugBank
ZINCZINC000038142082
PDB chain3rix Chain A Residue 552 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rix Titration-based screening for evaluation of natural product extracts: identification of an aspulvinone family of luciferase inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		R218 H245 F247 G315 G316 R337 Q338 G339 G341 L342 T343 S347 A348
Binding residue
(residue number reindexed from 1)		R211 H238 F240 G308 G309 R330 Q331 G332 G334 L335 T336 S340 A341
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S198 R218 H245 T343 E344
Catalytic site (residue number reindexed from 1) S196 R211 H238 T336 E337
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:3rix, PDBe:3rix, PDBj:3rix
PDBsum3rix
PubMed22118678
UniProtP08659|LUCI_PHOPY Luciferin 4-monooxygenase

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