Structure of PDB 1h31 Chain C Binding Site BS01

Receptor Information
>1h31 Chain C (length=261) Species: 35806 (Rhodovulum sulfidophilum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPDDPLVINGEIEIVTRAPTPAHLADRFDEIRSGWTFRTDDTQALEMDDF
ENSGMVFVEEARAVWDRPEGTEGKACADCHGAVDDGMYGLRAVYPKYVES
AGKVRTVEQMINACRTSRMGAPEWDYIGPDMTAMVALIASVSRGMPVSVA
IDGPAQSTWEKGREIYYTRYGQLDLSCASCHEQYFDHYIRADHLSQGQIN
GFPSYRLKNARLNAVHDRFRGCIRDTRGVPFAVGSPEFVALELYVASRGN
GLSVEGPSVRN
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 chain1h31 Chain C Residue 1262 [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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PDB1h31 Structural Basis for the Oxidation of Thiosulfate by a Sulfur Cycle Enzyme
Resolution2.55 Å
Binding residue
(original residue number in PDB)		A75 C76 C79 H80 L90 Y94 S100 M110 I111 C114 R118 M119
Binding residue
(residue number reindexed from 1)		A75 C76 C79 H80 L90 Y94 S100 M110 I111 C114 R118 M119
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.5.2: L-cysteine S-thiosulfotransferase.
Gene Ontology
Molecular Function
GO:0004792 thiosulfate sulfurtransferase activity
GO:0005515 protein binding
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016669 oxidoreductase activity, acting on a sulfur group of donors, cytochrome as acceptor
GO:0016740 transferase activity
GO:0016783 sulfurtransferase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0046982 protein heterodimerization activity
Biological Process
GO:0019417 sulfur oxidation
GO:0019418 sulfide oxidation
Cellular Component
GO:0042597 periplasmic space
GO:0070069 cytochrome complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1h31, PDBe:1h31, PDBj:1h31
PDBsum1h31
PubMed12411478
UniProtQ939U1|SOXA_RHOSU L-cysteine S-thiosulfotransferase subunit SoxA (Gene Name=soxA)

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