Structure of PDB 6hps Chain B Binding Site BS01

Receptor Information
>6hps 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
SKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTG
LPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTL
GYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDK
YDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITP
EGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVN
NPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAE
LESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVA
SQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGG
Ligand information
Ligand IDGKH
InChIInChI=1S/C23H20N8O8S3/c24-20-17-21(26-8-25-20)31(9-27-17)23-19(34)18(33)13(39-23)6-38-42(36,37)30-22(35)12-7-40-15(29-12)3-4-16-28-11-2-1-10(32)5-14(11)41-16/h1-5,7-9,13,18-19,23,32-34H,6H2,(H,30,35)(H2,24,25,26)/b4-3+/t13-,18-,19-,23-/m1/s1
InChIKeyJXXQGJFRVFVJAK-AWGXURSZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1O)sc(n2)C=Cc3nc(cs3)C(=O)NS(=O)(=O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4csc(/C=C/c5sc6cc(O)ccc6n5)n4)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4csc(C=Cc5sc6cc(O)ccc6n5)n4)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1cc2c(cc1O)sc(n2)/C=C/c3nc(cs3)C(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O
FormulaC23 H20 N8 O8 S3
Name[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[[2-[(~{E})-2-(6-oxidanyl-1,3-benzothiazol-2-yl)ethenyl]-1,3-thiazol-4-yl]carbonyl]sulfamate
ChEMBL
DrugBank
ZINC
PDB chain6hps 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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PDB6hps Near-infrared dual bioluminescence imaging in mouse models of cancer using infraluciferin.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		H245 F247 S314 G316 A317 P318 G339 Y340 G341 L342 T343 A348 I351 D422 R437 K529
Binding residue
(residue number reindexed from 1)		H242 F244 S311 G313 A314 P315 G336 Y337 G338 L339 T340 A345 I348 D419 R434 K526
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 R215 H242 T340 E341 K440 Q445 K526
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:6hps, PDBe:6hps, PDBj:6hps
PDBsum6hps
PubMed31610848
UniProtP08659|LUCI_PHOPY Luciferin 4-monooxygenase

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