Structure of PDB 6ef8 Chain A Binding Site BS04

Receptor Information
>6ef8 Chain A (length=407) Species: 243231 (Geobacter sulfurreducens PCA) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FHSGGVAECEGCHTMHNSLGGAVMNSATAQFTTGPMLLQGATQSSSCLNC
HQHAGDTGPSSYHISTAEADMPAGTAPLQMTPGGDFGWVKKTYTWNVRGL
NTSEGERKGHNIVAGDYNYVADTTLTTAPGGTYPANQLHCSSCHDPHGKY
RRFVDGSIATTGLPIKNSGSYQNSNDPTAWGAVGAYRILGGTGYQPKSLS
GSYAFANQVPAAVAPSTYNRTEATTQTRVAYGQGMSEWCANCHTDIHNSA
YPTNLRHPAGNGAKFGATIAGLYNSYKKSGDLTGTQASAYLSLAPFEEGT
ADYTVLKGHAKIDDTALTGADATSNVNCLSCHRAHASGFDSMTRFNLAYE
FTTIADASGNSIYGTDPNTSSLQGRSVNEMTAAYYGRTADKFAPYQRALC
NKCHAKD
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 chain6ef8 Chain A Residue 504 [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]
PDB6ef8 Structure of Microbial Nanowires Reveals Stacked Hemes that Transport Electrons over Micrometers.
Resolution3.7 Å
Binding residue
(original residue number in PDB)		L48 H51 I64 P82 F86 H110 I112 C140 C143 H144 Y186 R187 L189 Y218 Y231 H335
Binding residue
(residue number reindexed from 1)		L48 H51 I64 P82 F86 H110 I112 C140 C143 H144 Y186 R187 L189 Y218 Y231 H335
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0046872 metal ion binding
Biological Process
GO:0009061 anaerobic respiration
Cellular Component
GO:0009279 cell outer membrane
GO:0009986 cell surface

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ef8, PDBe:6ef8, PDBj:6ef8
PDBsum6ef8
PubMed30951668
UniProtQ74A86|OMCS_GEOSL C-type cytochrome OmcS (Gene Name=omcS)

[Back to BioLiP]