Structure of PDB 1d4c Chain B Binding Site BS05

Receptor Information
>1d4c Chain B (length=566) Species: 70863 (Shewanella oneidensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVLADFHGEMGGCDSCHVSDKGGVTNDNLTHENGQCVSCHGDLKELAAAA
PKVSPHKSHLIGEIACTSCHKGHEKSVAYCDACHSFGFDMPFGGKWERKF
VPVDADKAAQDKAIAAGVKETTDVVIIGSGGAGLAAAVSARDAGAKVILL
EKEPIPGGNTKLAAGGMNAAETKPQAKLGIEDKKQIMIDDTMKGGRNIND
PELVKVLANNSSDSIDWLTSMGADMTDVGRMGGASVNRSHRPTGGAGVGA
HVAQVLWDNAVKRGTDIRLNSRVVRILEDASGKVTGVLVKGEYTGYYVIK
ADAVVIAAGGFAKNNERVSKYDPKLKGFKATNHPGATGDGLDVALQAGAA
TRDLEYIQAHPTYSPAGGVMITEAVRGNGAIVVNREGNRFMNEITTRDKA
SAAILQQKGESAYLVFDDSIRKSLKAIEGYVHLNIVKEGKTIEELAKQID
VPAAELAKTVTAYNGFVKSGKDAQFERPDLPRELVVAPFYALEIAPAVHH
TMGGLVIDTKAEVKSEKTGKPITGLYAAGEVTGGVHGANRLGGNAISDIV
TYGRIAGASAAKFAKD
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 chain1d4c Chain B Residue 700 [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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PDB1d4c Structure and mechanism of the flavocytochrome c fumarate reductase of Shewanella putrefaciens MR-1.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I131 G132 G134 A136 E155 K156 G162 N163 T164 A167 G169 G170 R276 V277 A312 G313 T335 D343 M374 H503 H504 G533 E534 G547 A549 I550 I553
Binding residue
(residue number reindexed from 1)		I127 G128 G130 A132 E151 K152 G158 N159 T160 A163 G165 G166 R272 V273 A308 G309 T331 D339 M370 H499 H500 G529 E530 G543 A545 I546 I549
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M235 Q362 H364 M374 E377 R380 R401 H503 H504 R544
Catalytic site (residue number reindexed from 1) M231 Q358 H360 M370 E373 R376 R397 H499 H500 R540
Enzyme Commision number 1.3.2.4: fumarate reductase (cytochrome).
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1d4c, PDBe:1d4c, PDBj:1d4c
PDBsum1d4c
PubMed10581551
UniProtP83223|FCCA_SHEON Fumarate reductase (cytochrome) (Gene Name=fccA)

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