Structure of PDB 6nef Chain A Binding Site BS04

Receptor Information
>6nef 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 chain6nef 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]
PDB6nef Cryo-EM reveals the structural basis of long-range electron transport in a cytochrome-based bacterial nanowire.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		R132 H135 N136 D147 L150 A160 C264 C267 H268 H357 M367
Binding residue
(residue number reindexed from 1)		R107 H110 N111 D122 L125 A135 C239 C242 H243 H332 M342
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:6nef, PDBe:6nef, PDBj:6nef
PDBsum6nef
PubMed31240257
UniProtQ74A86|OMCS_GEOSL C-type cytochrome OmcS (Gene Name=omcS)

[Back to BioLiP]