Structure of PDB 4lm8 Chain A Binding Site BS02

Receptor Information
>4lm8 Chain A (length=626) Species: 211586 (Shewanella oneidensis MR-1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIQTLNLDITKVSYENGAPMVTVFATNEADMPVIGLANLEIKKALQLIPE
GATGPGNSANWQGLGSSKSYVDNKNGSYTFKFDAFDSNKVFNAQLTQRFN
VVSAAGKLADGTTVPVAEMVEDFDGQGNAPQYTKNIVSHEVCASCHVEGE
KIYHQATEVETCISCHTQEFADGRGKPHVAFSHLIHNVHNANKAWGKDNK
IPTVAQNIVQDNCQVCHVESDMLTEAKNWSRIPTMEVCSSCHVDIDFAAG
KGHSQQLDNSNCIACHNSDWTAELHTAKTTATKNLINQYGIETTSTINTE
TKAATISVQVVDANGTAVDLKTILPKVQRLEIITNVGPNNATLGYSGKDS
IFAIKNGALDPKATINDAGKLVYTTTKDLKLGQNGADSDTAFSFVGWSMC
SSEGKFVDCADPAFDGVDVTKYTGMKADLAFATLSGKAPSTRHVDSVNMT
ACANCHTAEFEIHKGKQHAGFVMTEQLSHTQDANGKAIVGLDACVTCHTP
DGTYSFANRGALELKLHKKHVEDAYGLIGGNCASCHSDFNLESFKKKGAL
NTAAAADKTGLYSTPITATCTTCHTVGSQYMVHTKETLESFGAVVDGTKD
DATSAAQSETCFYCHTPTVADHTKVK
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 chain4lm8 Chain A Residue 802 [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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PDB4lm8 Redox Linked Flavin Sites in Extracellular Decaheme Proteins Involved in Microbe-Mineral Electron Transfer.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		K86 I196 Y197 H198 Q199 A200 C206 C209 H210 F214 R218 K220 L228
Binding residue
(residue number reindexed from 1)		K42 I152 Y153 H154 Q155 A156 C162 C165 H166 F170 R174 K176 L184
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4lm8, PDBe:4lm8, PDBj:4lm8
PDBsum4lm8
PubMed26126857
UniProtQ8EG34

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