Structure of PDB 1sp3 Chain A Binding Site BS03

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 803 [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)		H26 Q29 H38 V96 C98 C101 H102 P134 Q182 T187 H190
Binding residue
(residue number reindexed from 1)		H26 Q29 H38 V96 C98 C101 H102 P134 Q176 T181 H184
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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