Structure of PDB 4g37 Chain A Binding Site BS01

Receptor Information
>4g37 Chain A (length=533) Species: 7054 (Photinus pyralis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITY
AEYFEMSVRLAEAMKRYGLNTNHRIVVSSENSLQFFMPVLGALFIGVAVA
PANDCYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMD
SKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSPKGV
ALPHRALAVRFSHARDPIFGNQIAPDTAILSVVPFHHGFGMFTTLGYLIS
GFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFLAKSTLIDKYDLSN
LHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPKGDDK
PGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELSVRGPMIMSGYVNNPEAT
NALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGCQVAPAELESIL
LQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTT
AKKLRGGVVFVDEVPKGLKLDARKIREILIKAK
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 chain4g37 Chain A 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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PDB4g37 Crystal structure of firefly luciferase in a second catalytic conformation supports a domain alternation mechanism.
Resolution2.396 Å
Binding residue
(original residue number in PDB)		H245 F247 T251 G315 G316 A317 P318 G339 Y340 G341 L342 T343 S347 A348 D422 K439 K443
Binding residue
(residue number reindexed from 1)		H237 F239 T243 G307 G308 A309 P310 G331 Y332 G333 L334 T335 S339 A340 D414 K431 K435
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 R210 H237 T335 E336 K435 Q440 K519
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:4g37, PDBe:4g37, PDBj:4g37
PDBsum4g37
PubMed22852753
UniProtP08659|LUCI_PHOPY Luciferin 4-monooxygenase

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