Structure of PDB 8hn3 Chain A Binding Site BS01
Receptor Information
>8hn3 Chain A (length=80) Species:
1097
(Chlorobaculum tepidum) [
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MAEGKTIYEGGCNACHDAGMMGAPKPGDKAAWAPRIAKGEESVIKNTING
LNGMPPKGGNAALTDEQLTNAAKYLISISK
Ligand information
Ligand ID
HEC
InChI
InChI=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-;
InChIKey
HXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
Software
SMILES
ACDLabs 10.04
O=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 1.5.0
CC=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 3.341
C\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 3.341
CC=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
Formula
C34 H34 Fe N4 O4
Name
HEME C
ChEMBL
DrugBank
ZINC
PDB chain
8hn3 Chain A Residue 101 [
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Receptor-Ligand Complex Structure
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PDB
8hn3
Soluble domains of cytochrome c-556 and Rieske iron-sulfur protein from Chlorobaculum tepidum: Crystal structures and interaction analysis.
Resolution
1.65 Å
Binding residue
(original residue number in PDB)
C11 C14 H15 M20 A22 P23 W31 R34 V42 N45 N51 G52 M53 P54 G57
Binding residue
(residue number reindexed from 1)
C12 C15 H16 M21 A23 P24 W32 R35 V43 N46 N52 G53 M54 P55 G58
Annotation score
4
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0005506
iron ion binding
GO:0009055
electron transfer activity
GO:0020037
heme binding
View graph for
Molecular Function
External links
PDB
RCSB:8hn3
,
PDBe:8hn3
,
PDBj:8hn3
PDBsum
8hn3
PubMed
37180033
UniProt
Q8KG95
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