Structure of PDB 1d4c Chain C Binding Site BS06

Receptor Information
>1d4c Chain C (length=568) Species: 70863 (Shewanella oneidensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVLADFHGEMGGCDSCHVSDKGGVTNDNLTHENGQCVSCHGDLKELAAAA
PKDKVSPHKSHLIGEIACTSCHKGHEKSVAYCDACHSFGFDMPFGGKWER
KFVPVDADKAAQDKAIAAGVKETTDVVIIGSGGAGLAAAVSARDAGAKVI
LLEKEPIPGGNTKLAAGGMNAAETKPQAKLGIEDKKQIMIDDTMKGGRNI
NDPELVKVLANNSSDSIDWLTSMGADMTDVGRMGGASVNRSHRPTGGAGV
GAHVAQVLWDNAVKRGTDIRLNSRVVRILEDASGKVTGVLVKGEYTGYYV
IKADAVVIAAGGFAKNNERVSKYDPKLKGFKATNHPGATGDGLDVALQAG
AATRDLEYIQAHPTYSPAGGVMITEAVRGNGAIVVNREGNRFMNEITTRD
KASAAILQQKGESAYLVFDDSIRKSLKAIEGYVHLNIVKEGKTIEELAKQ
IDVPAAELAKTVTAYNGFVKSGKDAQFERPDLPRELVVAPFYALEIAPAV
HHTMGGLVIDTKAEVKSEKTGKPITGLYAAGEVTGGVHGANRLGGNAISD
IVTYGRIAGASAAKFAKD
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 C Residue 800 [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 L154 E155 K156 G162 N163 T164 L166 A167 G169 G170 R276 V277 A312 T335 H337 D343 M374 H503 H504 G533 E534 R544 G547 A549 I550 I553
Binding residue
(residue number reindexed from 1)		I129 G130 G132 A134 L152 E153 K154 G160 N161 T162 L164 A165 G167 G168 R274 V275 A310 T333 H335 D341 M372 H501 H502 G531 E532 R542 G545 A547 I548 I551
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) M233 Q360 H362 M372 E375 R378 R399 H501 H502 R542
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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