Structure of PDB 3mvc Chain A Binding Site BS01

Receptor Information
>3mvc Chain A (length=157) Species: 6239 (Caenorhabditis elegans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHLTQPQILFVRKTWNHARNQGALEPAISIFRNSFFKNPEIRQMIMFGTK
NEGHERLKKHAQLFTVLMDDLIANLDSPSATVAGLREAGEKHVWPTRNQY
GCPFHAHLLDQFATAMIERTLEWDRTETTQRGWTKIVLFVTEQLKEGFQD
EQKRARR
Ligand information
Ligand IDHEM
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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain3mvc Chain A Residue 500 [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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PDB3mvc Structure and properties of a bis-histidyl ligated globin from Caenorhabditis elegans.
Resolution1.401 Å
Binding residue
(original residue number in PDB)		I235 M238 I239 R250 H254 L257 K285 H286 W288 Y294 F298
Binding residue
(residue number reindexed from 1)		I41 M44 I45 R56 H60 L63 K91 H92 W94 Y100 F104
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0019825 oxygen binding
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:3mvc, PDBe:3mvc, PDBj:3mvc
PDBsum3mvc
PubMed20518498
UniProtQ18086|GLOB6_CAEEL Globin-like protein 6 (Gene Name=glb-6)

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