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BioLiP

Structure of PDB 1d4c Chain A Binding Site BS02

Receptor Information
>1d4c Chain A (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 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 A Residue 602 [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)		H42 L45 L48 P59 H60 I68 C70 C73 H74 D93 M94
Binding residue
(residue number reindexed from 1)		H42 L45 L48 P59 H60 I68 C70 C73 H74 D93 M94
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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