Structure of PDB 2d1q Chain A Binding Site BS01

Receptor Information
>2d1q Chain A (length=531) Species: 7051 (Nipponoluciola cruciata) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENIVVGPKPFYPIEEGSAGTQLRKYMERYAKLGAIAFTNAVTGVDYSYAE
YLEKSCCLGKALQNYGLVVDGRIALCSENCEEFFIPVIAGLFIGVGVAPT
NEIYTLRELVHSLGISKPTIVFSSKKGLDKVITVQKTVTTIKTIVILDSK
VDYRGYQCLDTFIKRNTPPGFQASSFKTVEVDRKEQVALIMNSSLPKGVQ
LTHENIVTRFSHARDPIYGNQVSPGTAVLTVVPFHHGFGMFTTLGYLICG
FRVVMLTKFDEETFLKTLQDYKCTSVILVPTLFAILNKSELLNKYDLSNL
VEIASGGAPLSKEVGEAVARRFNLPGVRQGYGLTETTSAIIITPEGDDKP
GASGKVVPLFKAKVIDLDTKKSLGPNRRGEVCVKGPMLMKGYVNNPEATK
ELIDEEGWLHTGDIGYYDEEKHFFIVDRLKSLIKYKGYQVPPAELESVLL
QHPSIFDAGVAGVPDPVAGELPGAVVVLESGKNMTEKEVMDYVASQVSNA
KRLRGGVRFVDEVPKGLTGKIDGRAIREILK
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain2d1q Chain A Residue 1001 [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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PDB2d1q Structural basis for the spectral difference in luciferase bioluminescence.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S200 S201 H247 G318 A319 P320 G341 Y342 G343 L344 T345 D424 K531
Binding residue
(residue number reindexed from 1)		S193 S194 H236 G307 A308 P309 G330 Y331 G332 L333 T334 D413 K520
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) S193 R209 H236 T334 E335 K434 Q439 K520
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:2d1q, PDBe:2d1q, PDBj:2d1q
PDBsum2d1q
PubMed16541080
UniProtP13129|LUCI_NIPCR Luciferin 4-monooxygenase

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