Structure of PDB 5lo9 Chain B Binding Site BS03

Receptor Information
>5lo9 Chain B (length=469) 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
LQAWGTGRRHGEPMALMGAVAGRLDADEQRALAAYFATRPLAAASRFTPP
SRDALPEGPLGEMVRLGARLFRHTNTDPRSAPHVGNDQTCAGCHLDNGRR
ADASPMWAAWVAYPAYRGKNQRVDTMAERIQGCFRYSMNAQDSVSGQVPE
TNGLVLDALQSYIFWLATGAPTGDTAMSGRGYPRLQPPAEGFDRTRGAAL
YAEHCALCHGAEGEGLLVDGEVVFPPLWGPRSYNWGAGMHRVDTAAAFIA
ANMPLLDTVRLTPQEAWDVAAYINAHERPQDPRFDGSVERTAARFHASPF
DLYGEPLGVDGAVLGQGVA
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 B Residue 1003 [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)		C287 C290 H291 M303 A306 Y310 R326 C330 S334 R377 Y379 Y430 M436
Binding residue
(residue number reindexed from 1)		C240 C243 H244 M256 A259 Y263 R279 C283 S287 R330 Y332 Y383 M389
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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