Structure of PDB 1sp3 Chain A Binding Site BS08

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 808 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1sp3 Octaheme tetrathionate reductase is a respiratory enzyme with novel heme ligation.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K222 L223 H226 L409 N410 C411 C414 H415 W423 Y428 P432 M433 H441
Binding residue
(residue number reindexed from 1)		K216 L217 H220 L403 N404 C405 C408 H409 W417 Y422 P426 M427 H435
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

[Back to BioLiP]