Structure of PDB 5jca Chain L Binding Site BS04

Receptor Information
>5jca Chain L (length=471) Species: 2261 (Pyrococcus furiosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRLIKDRVPTPERSVGERVRDFGEVNLGYSWELALREAERCLQCPVEYAP
CIKGCPVHINIPGFIKALRENRDNPSKAVREALRIIWRDNTLPAITGRVC
PQEEQCEGACVVGKVGDPINIGKLERFVADYAREHGIDDELLLEEIKGIK
RNGKKVAIIGAGPAGLTCAADLAKMGYEVTIYEALHQPGGVLIYGIPEFR
LPKEIVKKELENLRRLGVKIETNVLVGKTITFEELREEYDAIFIGTGAGT
PRIYPWPGVNLNGIYSANEFLTRINLMKAYKFPEYDTPIKVGKRVAVIGG
GNTAMDAARSALRLGAEVWILYRRTRKEMTAREEEIKHAEEEGVKFMFLV
TPKRFIGDENGNLKAIELEKMKLGEPDESGRRRPIPTGETFIMEFDTAII
AIGQTPNKTFLETVPGLKVDEWGRIVVDENLMTSIPGVFAGGDAIRGEAT
VILAMGDGRKAAKAIHQYLSK
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain5jca Chain L Residue 504 [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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PDB5jca Mechanistic insights into energy conservation by flavin-based electron bifurcation.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		R253 G302 N303 T304 Y323 R324 R325 R382 A402 I403 G404 E449 A450
Binding residue
(residue number reindexed from 1)		R252 G301 N302 T303 Y322 R323 R324 R381 A401 I402 G403 E448 A449
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) I453 G457
Catalytic site (residue number reindexed from 1) I452 G456
Enzyme Commision number 1.18.1.2: ferredoxin--NADP(+) reductase.
1.8.1.19: sulfide dehydrogenase.
Gene Ontology
Molecular Function
GO:0004324 ferredoxin-NADP+ reductase activity
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
GO:0051536 iron-sulfur cluster binding
GO:0051538 3 iron, 4 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5jca, PDBe:5jca, PDBj:5jca
PDBsum5jca
PubMed28394885
UniProtQ8U195|SUDHA_PYRFU Sulfide dehydrogenase subunit alpha (Gene Name=sudA)

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