Structure of PDB 1fcd Chain B Binding Site BS01

Receptor Information
>1fcd Chain B (length=401) Species: 1049 (Allochromatium vinosum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGRKVVVVGGGTGGATAAKYIKLADPSIEVTLIEPNTDYYTCYLSNEVIG
GDRKLESIKHGYDGLRAHGIQVVHDSATGIDPDKKLVKTAGGAEFGYDRC
VVAPGIELIYDKIEGYSEEAAAKLPHAWKAGEQTAILRKQLEDMADGGTV
VIAPPAAPFRCPPGPYERASQVAYYLKAHKPMSKVIILDSSQTFSKQSQF
SKGWERLYGFGTENAMIEWHPGPDSAVVKVDGGEMMVETAFGDEFKADVI
NLIPPQRAGKIAQIAGLTNDAGWCPVDIKTFESSIHKGIHVIGDASIANP
MPKSGYSANSQGKVAAAAVVVLLKGEEPGTPSYLNTCYSILAPAYGISVA
AIYRPNADGSAIESVPDSGGVTPVDAPDWVLEREVQYAYSWYNNIVHDTF
G
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 chain1fcd Chain B Residue 699 [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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PDB1fcd The structure of flavocytochrome c sulfide dehydrogenase from a purple phototrophic bacterium.
Resolution2.53 Å
Binding residue
(original residue number in PDB)		V8 T12 E34 P35 Y39 C42 Y43 A77 P104 G105 W128 R160 C161 G293 D294 K303 S304 G305 W391
Binding residue
(residue number reindexed from 1)		V8 T12 E34 P35 Y39 C42 Y43 A77 P104 G105 W128 R160 C161 G293 D294 K303 S304 G305 W391
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.2.3: sulfide-cytochrome-c reductase (flavocytochrome c).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0070225 sulfide dehydrogenase activity
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:1fcd, PDBe:1fcd, PDBj:1fcd
PDBsum1fcd
PubMed7939681
UniProtQ06530|DHSU_ALLVD Sulfide dehydrogenase [flavocytochrome c] flavoprotein chain (Gene Name=fccB)

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