Structure of PDB 5jca Chain L Binding Site BS03

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain5jca Chain L Residue 503 [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)		V100 I160 G161 G163 P164 A165 E184 A185 L186 G191 V192 I197 R201 V227 T247 G248 T304 F411 G443 D444 A450 T451
Binding residue
(residue number reindexed from 1)		V99 I159 G160 G162 P163 A164 E183 A184 L185 G190 V191 I196 R200 V226 T246 G247 T303 F410 G442 D443 A449 T450
Annotation score2
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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