Structure of PDB 2d1r Chain A Binding Site BS02

Receptor Information
>2d1r Chain A (length=539) Species: 7051 (Nipponoluciola cruciata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DENIVVGPKPFYPIEEGSAGTQLRKYMERYAKLGAIAFTNAVTGVDYSYA
EYLEKSCCLGKALQNYGLVVDGRIALCSENCEEFFIPVIAGLFIGVGVAP
TNEIYTLRELVHSLGISKPTIVFSSKKGLDKVITVQKTVTTIKTIVILDS
KVDYRGYQCLDTFIKRNTPPGFQASSFKTVEVDRKEQVALIMNSSGSTGL
PKGVQLTHENIVTRFSHARDPIYGNQVSPGTAVLTVVPFHHGFGMFTTLG
YLICGFRVVMLTKFDEETFLKTLQDYKCTSVILVPTLFAILNKSELLNKY
DLSNLVEIASGGAPLSKEVGEAVARRFNLPGVRQGYGLTETTSAIIITPE
GDDKPGASGKVVPLFKAKVIDLDTKKSLGPNRRGEVCVKGPMLMKGYVNN
PEATKELIDEEGWLHTGDIGYYDEEKHFFIVDRLKSLIKYKGYQVPPAEL
ESVLLQHPSIFDAGVAGVPDPVAGELPGAVVVLESGKNMTEKEVMDYVAS
QVSNAKRLRGGVRFVDEVPKGLTGKIDGRAIREILKKPV
Ligand information
Ligand IDOLU
InChIInChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2
InChIKeyJJVOROULKOMTKG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1O)sc(n2)C3=NC(=O)CS3
CACTVS 3.341Oc1ccc2nc(sc2c1)C3=NC(=O)CS3
ACDLabs 10.04O=C1N=C(SC1)c2sc3c(n2)ccc(O)c3
FormulaC10 H6 N2 O2 S2
Name2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE;
OXYLUCIFERIN
ChEMBL
DrugBankDB08326
ZINC
PDB chain2d1r Chain A Residue 2001 [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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PDB2d1r Structural basis for the spectral difference in luciferase bioluminescence.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H247 F249 T253 G341 G343 L344 A350
Binding residue
(residue number reindexed from 1)		H241 F243 T247 G335 G337 L338 A344
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) S200 R220 H247 T345 E346 K445 Q450 K531
Catalytic site (residue number reindexed from 1) S194 R214 H241 T339 E340 K439 Q444 K525
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
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:2d1r, PDBe:2d1r, PDBj:2d1r
PDBsum2d1r
PubMed16541080
UniProtP13129|LUCI_NIPCR Luciferin 4-monooxygenase

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