Structure of PDB 1jay Chain A Binding Site BS02

Receptor Information
>1jay Chain A (length=212) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRVALLGGTGNLGKGLALRLATLGHEIVVGSRREEKAEAKAAEYRRIAGD
ASITGMKNEDAAEACDIAVLTIPWEHAIDTARDLKNILREKIVVSPLVPV
SRGAKGFTYSSERSAAEIVAEVLESEKVVSALHTIPAARFANLDEKFDWD
VPVCGDDDESKKVVMSLISEIDGLRPLDAGPLSNSRLVESLTPLILNIMR
FNGMGELGIKFL
Ligand information
Ligand IDF42
InChIInChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1
InChIKeyGEHSZWRGPHDXJO-NALJQGANSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.5C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
OpenEye OEToolkits 1.7.5CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
CACTVS 3.385C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(OP(=O)(O)OCC(O)C(O)C(O)CN3c1c(ccc(O)c1)C=C2C3=NC(=O)NC2=O)C)CCC(=O)O
FormulaC29 H36 N5 O18 P
NameCOENZYME F420
ChEMBL
DrugBankDB03913
ZINCZINC000198210272
PDB chain1jay Chain A Residue 214 [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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PDB1jay Structures of F420H2:NADP+ oxidoreductase with and without its substrates bound.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V98 H133 P136 A138 N142 T192 L196 L207
Binding residue
(residue number reindexed from 1)		V98 H133 P136 A138 N142 T192 L196 L207
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.1.40: 8-hydroxy-5-deazaflavin:NADPH oxidoreductase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008823 cupric reductase (NADH) activity
GO:0016491 oxidoreductase activity
GO:0016651 oxidoreductase activity, acting on NAD(P)H
GO:0050661 NADP binding
GO:0052851 ferric-chelate reductase (NADPH) activity
GO:0070967 coenzyme F420 binding
GO:0102261 8-hydroxy-5-deazaflavin:NADPH oxidoreductase activity
Biological Process
GO:0006740 NADPH regeneration
GO:0015677 copper ion import
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1jay, PDBe:1jay, PDBj:1jay
PDBsum1jay
PubMed11726492
UniProtO29370|FNO_ARCFU F420-dependent NADP reductase (Gene Name=fno)

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