Structure of PDB 8bcx Chain B Binding Site BS01

Receptor Information
>8bcx Chain B (length=434) Species: 269799 (Geobacter metallireducens GS-15) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IPDGEVDPAVWGKAYPTEYEMWKKTKRGFDADHVTYDKLSEFPYMALLFN
GWGFGIAYNEPRGHANMVRDQLEIDSARLKSGGVCLTCKTPYAPKLEKEM
GIDYFKTPFKDVLAKIPEKHKTLGVACIDCHDNKDMSLRISRGFTLGEAL
KKLGVDQAKLSRQEMRSLVCAQCHVTYNIPKDADKKSIGVYFPWQGSKMG
NISVENIIKQIRSDASVGEWTQTVTGFKLGFIRHPEYELFSNNSVHWKAG
AACTDCHMPYTVSDHRVMSPLKNDMKACIQCHTEKPEWLRDQVIAIQDRT
VSLMLRSGYATATVAKLFEKAHAAQAQGKQIDKALYDRAKDLYEEAFYRC
VFIGAENSVGFHNPTEAMRVLGDATAFATKAEALLRQALAKAGVDVPLTV
NLELNKYLDQRGEKKLTFDPKVEIKDPYGVQVRF
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 B Residue 501 [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)		D80 L120 C133 C136 K137 C221 H222 Y225 H282 E284
Binding residue
(residue number reindexed from 1)		D32 L72 C85 C88 K89 C173 H174 Y177 H234 E236
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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