Structure of PDB 4lmh Chain C Binding Site BS08

Receptor Information
>4lmh Chain C (length=692) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVNINSTSTLKAKFTNATVDAGKVTVNFTLENANGVAVLGLTKDHDLRFG
IAQLTPVKEKVGETEADRGYQWQAYINAKKEPGTVPSGVDNLNPSTQFQA
NVESANKCDTCLVDHGDGSYSYTYQVNVANVTEPVKVTYSADATQRATME
LELPQLAANAHFDWQPSTGKTEGIQTRNVVSIQACYTCHQPESLALHGGR
RIDIENCASCHTATSGDPESGNSIEFTYMIHAIHKGGERHTFDATGAQVP
APYKIIGYGGKVIDYGKVHYPQKPAADCAACHVEGAGAPANADLFKADLS
NQACIGCHTEKPSAHHSSTDCMACHNATKPYGGTGSAAKRHGDVMKAYND
SLGYKAKFSNIGIKNNALTFDVQILDNKDQPIGKEFISDPSAYTKSSIYF
SWGIDKDYPAYTAGSRYSDRGFALSNSKVSTYNEATKTFTIDSTNSNLKL
PADLTGMNVELYAGVATCFNKGGYGVEDVVATPCSTDTRYAYIQDQPFRF
KWNGTDTNSAAEKRRAIIDTAKCSGCHNKEIVHYDNGVNCQACHTPDKGL
KTDNTYPGTKVPTSFAWKAHESEGHYLKYAGVQSGTVLKTDCATCHTADK
SNVVTGIALGRSPERAWLYGDIKNNGAVIWVSSDAGACLSCHQKYLSDAA
KSHIETNGGILNGTSAADVQTRASESCATCHTPSQLMEAHGN
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 chain4lmh Chain C Residue 808 [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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PDB4lmh Insights into electron transfer at the microbe-mineral interface: the X-ray crystal structures of Shewanella oneidensis MtrC and OmcA
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R557 R558 I560 I561 F608 A609 A612 H613 H618 K632 T633 C635 C638 H639 I650 R654 R658 H733
Binding residue
(residue number reindexed from 1)		R514 R515 I517 I518 F565 A566 A569 H570 H575 K589 T590 C592 C595 H596 I607 R611 R615 H690
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Biological Process
GO:0071281 cellular response to iron ion

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4lmh, PDBe:4lmh, PDBj:4lmh
PDBsum4lmh
PubMed
UniProtQ8EG33

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