Structure of PDB 1sp3 Chain A Binding Site BS06

Receptor Information
>1sp3 Chain A (length=436) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANPHKDVLKGPFTTGSEVTTQCLTCHEEQATDMMKTSHWTWELEQKLPDR
TVVRGKKNSINNFCVAISSNEPRCTSCHAGYGWKDNTFDFKDKTKVDCLI
CHDTTGTYVKDPAGAGEPMAKLDLAKIAQNVGAPVRDNCGSCHFYGKHGD
LDSSMAYPDKATDVHMDSDGNNFQCQNCHTTEKHQISGNAMGVSPGGIDH
IGCENCHDSAPHSNKKLNTHTATVACQTCHIPFFAKNEPTKMQWDWSTAG
DDKPETVDQYGKHTYQKKKGNFVWEKMVKPQYAWYNGTANAYMAGDKMDS
NVVTKLTYPMGDINDAKAKIYPFKVHTGKQIYDKKLNIFITPKTYGKGGY
WSEFDWNLAAKLGMEANPTMLEKGIKYSGEYDFAATEMWWRINHMVSPKE
QALNCNDCHNKGTRLDWQALGYQGDPMKNKQGPKHK
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 chain1sp3 Chain A Residue 806 [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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PDB1sp3 Octaheme tetrathionate reductase is a respiratory enzyme with novel heme ligation.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		V170 H171 N177 C209 C212 H213 H236 P404 K405
Binding residue
(residue number reindexed from 1)		V164 H165 N171 C203 C206 H207 H230 P398 K399
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:1sp3, PDBe:1sp3, PDBj:1sp3
PDBsum1sp3
PubMed15361860
UniProtQ8E9W8

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