Structure of PDB 6nef Chain A Binding Site BS02

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 502 [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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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)		F26 H27 C72 C75 H76 Y87 H169 S195 R212
Binding residue
(residue number reindexed from 1)		F1 H2 C47 C50 H51 Y62 H144 S170 R187
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6nef, PDBe:6nef, PDBj:6nef
PDBsum6nef
PubMed31240257
UniProtQ74A86|OMCS_GEOSL C-type cytochrome OmcS (Gene Name=omcS)

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