Structure of PDB 5lo9 Chain A Binding Site BS04

Receptor Information
>5lo9 Chain A (length=471) Species: 765910 (Marichromatium purpuratum 984) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PFERGRTLAEQGDAARGIVACAGCHRADGGGDEALGAARLAGLEPAYLAT
QIERFRAGQRSHPVMSPWAERLTPVDIAAVSAYYGALAPASNARAPSDVD
AAAGRALAETGDWPERDLPACVRCHGPGGVGAGAVFPPLAGQPYSYLLAQ
LQAWGTGRRHGEPMALMGAVAGRLDADEQRALAAYFATRPLARAEAASRF
TPPSRDALPEGPLGEMVRLGARLFRHTNTDPRSAPHVGNDQTCAGCHLDN
GRRADASPMWAAWVAYPAYRGKNQRVDTMAERIQGCFRYSMNAQDSVSGQ
VPETNGLVLDALQSYIFWLATGAPTGDTAMSGRGYPRLQPPAEGFDRTRG
AALYAEHCALCHGAEGEGLLVDGEVVFPPLWGPRSYNWGAGMHRVDTAAA
FIAANMPLLDTVRLTPQEAWDVAAYINAHERPQDPRFDGSVERTAARFHA
SPFDLYGEPLGVDGAVLGQGV
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 chain5lo9 Chain A Residue 1004 [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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PDB5lo9 Electron Accepting Units of the Diheme Cytochrome c TsdA, a Bifunctional Thiosulfate Dehydrogenase/Tetrathionate Reductase.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		R123 R269 Q285 A288 G289 C290 H401 C402 C405 H406 F421 P422 L424 Y430 F445 I446 M450 P451
Binding residue
(residue number reindexed from 1)		R123 R225 Q241 A244 G245 C246 H357 C358 C361 H362 F377 P378 L380 Y386 F401 I402 M406 P407
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5lo9, PDBe:5lo9, PDBj:5lo9
PDBsum5lo9
PubMed27694441
UniProtW0DW89

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