Structure of PDB 4g36 Chain B Binding Site BS01

Receptor Information
>4g36 Chain B (length=543) Species: 7054 (Photinus pyralis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITY
AEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVA
PANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMD
SKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSLPKG
VALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLI
CGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLS
NLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDD
KPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEA
TNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESI
LLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVT
TAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL
Ligand information
Ligand IDSLU
InChIInChI=1S/C21H18N8O8S3/c22-16-13-17(24-6-23-16)29(7-25-13)21-15(32)14(31)11(37-21)4-36-40(34,35)28-18(33)10-5-38-19(27-10)20-26-9-2-1-8(30)3-12(9)39-20/h1-3,5-7,11,14-15,21,30-32H,4H2,(H,28,33)(H2,22,23,24)/t11-,14-,15-,21-/m1/s1
InChIKeyLJLYTUYNVSHXQB-SOONXTGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)sc(n2)c3nc(cs3)C(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)sc(n2)c3nc(cs3)C(=O)NS(=O)(=O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4csc(n4)c5sc6cc(O)ccc6n5)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4csc(n4)c5sc6cc(O)ccc6n5)[C@@H](O)[C@H]3O
ACDLabs 10.04O=S(=O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)NC(=O)c4nc(sc4)c5nc6ccc(O)cc6s5
FormulaC21 H18 N8 O8 S3
Name5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE
ChEMBLCHEMBL1235965
DrugBank
ZINCZINC000016051915
PDB chain4g36 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4g36 Crystal structure of firefly luciferase in a second catalytic conformation supports a domain alternation mechanism.
Resolution2.624 Å
Binding residue
(original residue number in PDB)		H245 F247 T251 G316 A317 P318 G339 Y340 G341 L342 T343 S347 A348 V362 D422 R437 K529
Binding residue
(residue number reindexed from 1)		H238 F240 T244 G309 A310 P311 G332 Y333 G334 L335 T336 S340 A341 V355 D415 R430 K522
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) S198 R218 H245 T343 E344 K443 Q448 K529
Catalytic site (residue number reindexed from 1) S195 R211 H238 T336 E337 K436 Q441 K522
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:4g36, PDBe:4g36, PDBj:4g36
PDBsum4g36
PubMed22852753
UniProtP08659|LUCI_PHOPY Luciferin 4-monooxygenase

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