Structure of PDB 1dm1 Chain A Binding Site BS01

Receptor Information
>1dm1 Chain A (length=146) Species: 6502 (Aplysia limacina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLSAAEADLAGKSWAPVFANKNANGDAFLVALFEKFPDSANFFADFKGKS
VADIKASPKLRDHSSTIFTRLNEFVNNAANAGKMSAMLSQFAKEHVGFGV
GSAQFENVRSMFPGFVASVAAPPAGADAAWTKLFGLIIDALKAAGK
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 chain1dm1 Chain A Residue 148 [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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PDB1dm1 Engineering His(E7) affects the control of heme reactivity in Aplysia limacina myoglobin.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		S39 F42 F43 H63 T66 I67 R70 F91 H95 F98 V100 F105
Binding residue
(residue number reindexed from 1)		S39 F42 F43 H63 T66 I67 R70 F91 H95 F98 V100 F105
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005344 oxygen carrier activity
GO:0005506 iron ion binding
GO:0016491 oxidoreductase activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0015671 oxygen transport
Cellular Component
GO:0005576 extracellular region
GO:0005833 hemoglobin complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1dm1, PDBe:1dm1, PDBj:1dm1
PDBsum1dm1
PubMed10694477
UniProtP02210|GLB_APLLI Globin

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