Structure of PDB 8bcx Chain A Binding Site BS05

Receptor Information
>8bcx Chain A (length=437) Species: 269799 (Geobacter metallireducens GS-15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDGEVDPAVWGKAYPTEYEMWKKTKSKYKRGFDADHVTYDKLSEFPYMAL
LFNGWGFGIAYNEPRGHANMVRDQLEIDSARLKSGGVCLTCKTPYAPKLE
KEMGIDYFKTPFKDVLAKIPEKHKTLGVACIDCHDNKDMSLRISRGFTLG
EALKKLGVDQAKLSRQEMRSLVCAQCHVTYNIPKDADKKSIGVYFPWQGS
KMGNISVENIIKQIRSDASVGEWTQTVTGFKLGFIRHPEYELFSNNSVHW
KAGAACTDCHMPYTVSDHRVMSPLKNDMKACIQCHTEKPEWLRDQVIAIQ
DRTVSLMLRSGYATATVAKLFEKAHAAQAQGKQIDKALYDRAKDLYEEAF
YRCVFIGAENSVGFHNPTEAMRVLGDATAFATKAEALLRQALAKAGVDVP
LTVNLELNKYLDQRGEKKLTFDPKVEIKDPYGVQVRF
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 chain8bcx Chain A Residue 505 [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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PDB8bcx An unusual active site architecture in cytochrome c nitrite reductase NrfA-1 from Geobacter metallireducens.
Resolution1.941 Å
Binding residue
(original residue number in PDB)		Y52 E55 W59 A174 C175 C178 H179 M184 L186 R214 M306 S317 H319
Binding residue
(residue number reindexed from 1)		Y14 E17 W21 A129 C130 C133 H134 M139 L141 R169 M261 S266 H268
Annotation score1
Enzymatic activity
Enzyme Commision number 1.7.2.2: nitrite reductase (cytochrome; ammonia-forming).
Gene Ontology
Molecular Function
GO:0042279 nitrite reductase (cytochrome, ammonia-forming) activity
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:8bcx, PDBe:8bcx, PDBj:8bcx
PDBsum8bcx
PubMed37460131
UniProtQ39YY5

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