Structure of PDB 4wqb Chain A Binding Site BS02

Receptor Information
>4wqb Chain A (length=230) 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
IKHKMPLGSLSDEEAWDVAGFVLTHPRPLF
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 chain4wqb Chain A Residue 1002 [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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PDB4wqb Thiosulfate Dehydrogenase (TsdA) from Allochromatium vinosum: STRUCTURAL AND FUNCTIONAL INSIGHTS INTO THIOSULFATE OXIDATION.
Resolution1.5013 Å
Binding residue
(original residue number in PDB)		H51 C52 R159 C160 C163 H164 F180 P181 P182 L183 F189 F204 I205 M209 P210 L211
Binding residue
(residue number reindexed from 1)		H47 C48 R155 C156 C159 H160 F176 P177 P178 L179 F185 F200 I201 M205 P206 L207
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:4wqb, PDBe:4wqb, PDBj:4wqb
PDBsum4wqb
PubMed25673691
UniProtD3RVD4|TSDA_ALLVD Thiosulfate dehydrogenase (Gene Name=tsdA)

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