Structure of PDB 4lmh Chain B Binding Site BS01

Receptor Information
>4lmh Chain B (length=694) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VGVNINSTSTLKAKFTNATVDAGKVTVNFTLENANGVAVLGLTKDHDLRF
GIAQLTPVKEKVGETEADRGYQWQAYINAKKEPGTVPSGVDNLNPSTQFQ
ANVESANKCDTCLVDHGDGSYSYTYQVNVANVTEPVKVTYSADATQRATM
ELELPQLAANAHFDWQPSTGKTEGIQTRNVVSIQACYTCHQPESLALHGG
RRIDIENCASCHTATSGDPESGNSIEFTYMIHAIHKGGERHTFDATGAQV
PAPYKIIGYGGKVIDYGKVHYPQKPAADCAACHVEGAGAPANADLFKADL
SNQACIGCHTEKPSAHHSSTDCMACHNATKPYGGTGSAAKRHGDVMKAYN
DSLGYKAKFSNIGIKNNALTFDVQILDNKDQPIGKEFISDPSAYTKSSIY
FSWGIDKDYPAYTAGSRYSDRGFALSNSKVSTYNEATKTFTIDSTNSNLK
LPADLTGMNVELYAGVATCFNKGGYGVEDVVATPCSTDTRYAYIQDQPFR
FKWNGTDTNSAAEKRRAIIDTAKCSGCHNKEIVHYDNGVNCQACHTPDKG
LKTDNTYPGTKVPTSFAWKAHESEGHYLKYAGVQSGTVLKTDCATCHTAD
KSNVVTGIALGRSPERAWLYGDIKNNGAVIWVSSDAGACLSCHQKYLSDA
AKSHIETNGGILNGTSAADVQTRASESCATCHTPSQLMEAHGNK
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 B Residue 902 [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)		C228 C231 H232 L237 H277 Y308 V311 Y313 P314 C324 L620 G624 V625 S627 T629
Binding residue
(residue number reindexed from 1)		C186 C189 H190 L195 H235 Y266 V269 Y271 P272 C282 L578 G582 V583 S585 T587
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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