Structure of PDB 1sp3 Chain A Binding Site BS02

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 802 [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)		K56 S59 N61 C64 A66 I67 C74 C77 C142 H143 Y145 G146 K153 H154 M394 W396
Binding residue
(residue number reindexed from 1)		K56 S59 N61 C64 A66 I67 C74 C77 C142 H143 Y145 G146 K147 H148 M388 W390
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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