Structure of PDB 4wq7 Chain A Binding Site BS01

Receptor Information
>4wq7 Chain A (length=228) Species: 572477 (Allochromatium vinosum DSM 180) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVALTVPAAALLPDGALGESIVRGRRYLSDTPAQLPDFVGNGLACRHCHP
GRDGEVGTEANAAPFVGVVGRFPQYSARHGRLITLEQRIGDCFERSLNGR
ALALDHPALIDMLAYMSWLSQGVPVGAVVAGHGIPTLTLEREPDGVHGEA
LYQARCLACHGADGSGTLDADGRYLFPPLWGPRSFNTGAGMNRQATAAGF
IKHKMPSLSDEEAWDVAGFVLTHPRPLF
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 chain4wq7 Chain A 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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PDB4wq7 Thiosulfate Dehydrogenase (TsdA) from Allochromatium vinosum: STRUCTURAL AND FUNCTIONAL INSIGHTS INTO THIOSULFATE OXIDATION.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		C49 C52 H53 F69 R75 R92 C96 F97 S100 L101 G137 I138 F189
Binding residue
(residue number reindexed from 1)		C45 C48 H49 F65 R71 R88 C92 F93 S96 L97 G133 I134 F185
Annotation score1
Enzymatic activity
Enzyme Commision number 1.8.2.2: thiosulfate dehydrogenase.
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0050338 thiosulfate dehydrogenase activity
Cellular Component
GO:0042597 periplasmic space

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:4wq7, PDBe:4wq7, PDBj:4wq7
PDBsum4wq7
PubMed25673691
UniProtD3RVD4|TSDA_ALLVD Thiosulfate dehydrogenase (Gene Name=tsdA)

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