Structure of PDB 6e1c Chain B Binding Site BS01

Receptor Information
>6e1c Chain B (length=323) Species: 595536 (Methylosinus trichosporium OB3b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AWNWDLPKYIPPPRVPVDNPMSEEKFQLGRRLFYDKRLSGNGTLSCSSCH
LQERAFTDGRTVSIGSTGAKTPRNAPSIAYSGWHGTLTWANPALVTLERQ
MLNPLFGADPIEMGASDANKAEISFATIIAAISAFQRGVYSFDSRYDHYL
QGEAQLTEAEQRGHDLYFGEKAECHHCHGSVGLDDQFVHARTREPELPFH
NTGLYDIDGAYPAPNHGLFDITGDPDDMGKFRAPSLRNIALTAPYMHDGS
VATLEEVIDIYSEGGRKIASGPHAGDGRASALKSGLIVKIDLTAQEKADL
LAFLKTLTDESLIASPRFSDPWR
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 B 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)		C70 C73 H74 I88 T95 R97 A99 P100 I102 T112 W113 Q124 P128 Q185 R283
Binding residue
(residue number reindexed from 1)		C46 C49 H50 I64 T71 R73 A75 P76 I78 T88 W89 Q100 P104 Q136 R232
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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