Structure of PDB 6e1c Chain A Binding Site BS01

Receptor Information
>6e1c Chain A (length=350) Species: 595536 (Methylosinus trichosporium OB3b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWNWDLPKYIPPPRVPVDNPMSEEKFQLGRRLFYDKRLSGNGTLSCSSCH
LQERAFTDGRTVSIGSTGAKTPRNAPSIAYSGWHGTLTWANPALVTLERQ
MLNPLFGADPIEMGASDANKAEIVARFRADADYRRWFAAAFPEMSEPISF
ATIIAAISAFQRGVYSFDSRYDHYLQGEAQLTEAEQRGHDLYFGEKAECH
HCHGSVGLDDQFVHARTREPELPFHNTGLYDIDGKGAYPAPNHGLFDITG
DPDDMGKFRAPSLRNIALTAPYMHDGSVATLEEVIDIYSEGGRKIASGPH
AGDGRASALKSGLIVKIDLTAQEKADLLAFLKTLTDESLIASPRFSDPWR
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 chain6e1c Chain A Residue 401 [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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PDB6e1c MbnH is a diheme MauG-like protein associated with microbial copper homeostasis.
Resolution2.617 Å
Binding residue
(original residue number in PDB)		W113 A221 C223 C226 H227 H249 T251 L253 F282 A284 P285 L287 I290 Y296 M297 H298 V308 Y312 I338 L351
Binding residue
(residue number reindexed from 1)		W89 A197 C199 C202 H203 H225 T227 L229 F258 A260 P261 L263 I266 Y272 M273 H274 V284 Y288 I314 L327
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:6e1c, PDBe:6e1c, PDBj:6e1c
PDBsum6e1c
PubMed31511324
UniProtA0A2D2CY72

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