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BioLiP

Structure of PDB 1d4c Chain B Binding Site BS01

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 IDHEC
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
OpenEye OEToolkits 1.5.0CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
CACTVS 3.341C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
CACTVS 3.341CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain1d4c Chain B Residue 601 [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)		S62 H63 L64 Y83 C84 C87 H88 F90 L166 A168 V373 G433 Y434 L437
Binding residue
(residue number reindexed from 1)		S58 H59 L60 Y79 C80 C83 H84 F86 L162 A164 V369 G429 Y430 L433
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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