Structure of PDB 5lo9 Chain B Binding Site BS01

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 1001 [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)		C21 C24 H25 G36 L40 Y47 F55 R60 H62 V64 M65 W68 V80 Y146 Q150
Binding residue
(residue number reindexed from 1)		C21 C24 H25 G36 L40 Y47 F55 R60 H62 V64 M65 W68 V80 Y146 Q150
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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