Structure of PDB 4lmh Chain C Binding Site BS04

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 804 [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)		H274 K278 A318 C347 C350 H351 A380 R383 H384 V387
Binding residue
(residue number reindexed from 1)		H231 K235 A275 C304 C307 H308 A337 R340 H341 V344
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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