Structure of PDB 1d4c Chain D Binding Site BS05

Receptor Information
>1d4c Chain D (length=570) Species: 70863 (Shewanella oneidensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APEVLADFHGEMGGCDSCHVSDKGGVTNDNLTHENGQCVSCHGDLKELAA
AAPKDKVSPHKSHLIGEIACTSCHKGHEKSVAYCDACHSFGFDMPFGGKW
ERKFVPVDADKAAQDKAIAAGVKETTDVVIIGSGGAGLAAAVSARDAGAK
VILLEKEPIPGGNTKLAAGGMNAAETKPQAKLGIEDKKQIMIDDTMKGGR
NINDPELVKVLANNSSDSIDWLTSMGADMTDVGRMGGASVNRSHRPTGGA
GVGAHVAQVLWDNAVKRGTDIRLNSRVVRILEDASGKVTGVLVKGEYTGY
YVIKADAVVIAAGGFAKNNERVSKYDPKLKGFKATNHPGATGDGLDVALQ
AGAATRDLEYIQAHPTYSPAGGVMITEAVRGNGAIVVNREGNRFMNEITT
RDKASAAILQQKGESAYLVFDDSIRKSLKAIEGYVHLNIVKEGKTIEELA
KQIDVPAAELAKTVTAYNGFVKSGKDAQFERPDLPRELVVAPFYALEIAP
AVHHTMGGLVIDTKAEVKSEKTGKPITGLYAAGEVTGGVHGANRLGGNAI
SDIVTYGRIAGASAAKFAKD
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 D Residue 900 [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 A136 E155 K156 G162 N163 T164 A167 G169 G170 V277 A312 G313 T335 N336 D343 H503 H504 G533 E534 G547 A549 I550 I553
Binding residue
(residue number reindexed from 1)		I131 G132 A136 E155 K156 G162 N163 T164 A167 G169 G170 V277 A312 G313 T335 N336 D343 H503 H504 G533 E534 G547 A549 I550 I553
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) M235 Q362 H364 M374 E377 R380 R401 H503 H504 R544
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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