Structure of PDB 4v2k Chain A Binding Site BS01

Receptor Information
>4v2k Chain A (length=235) Species: 1049 (Allochromatium vinosum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTVALTVPAAALLPDGALGESIVRGRRYLSDTPAQLPDFVGNGLACRHCH
PGRDGEVGTEANAAPFVGVVGRFPQYSARHGRLITLEQRIGDCFERSLNG
RALALDHPALIDMLAYMSWLSQGVPVGAVVAGHGIPTLTLEREPDGVHGE
ALYQARCLACHGADGSGTLDADGRYLFPPLWGPRSFNTGAGMNRQATAAG
FIKHKMPLGADDSLSDEEAWDVAGFVLTHPRPLFQ
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 chain4v2k Chain A Residue 600 [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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PDB4v2k Mechanism of Thiosulfate Oxidation in the Soxa Family of Cysteine-Ligated Cytochromes
Resolution1.29 Å
Binding residue
(original residue number in PDB)		H78 C79 P81 R186 C187 C190 H191 F207 P208 P209 L210 F216 F231 M236 P237 L238
Binding residue
(residue number reindexed from 1)		H48 C49 P51 R156 C157 C160 H161 F177 P178 P179 L180 F186 F201 M206 P207 L208
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R109 R119 C123 S127
Catalytic site (residue number reindexed from 1) R79 R89 C93 S97
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:4v2k, PDBe:4v2k, PDBj:4v2k
PDBsum4v2k
PubMed25673696
UniProtD3RVD4|TSDA_ALLVD Thiosulfate dehydrogenase (Gene Name=tsdA)

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