Structure of PDB 1it2 Chain A Binding Site BS01

Receptor Information
>1it2 Chain A (length=146) Species: 7764 (Eptatretus burgeri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIIDQGPLPTLTDGDKKAINKIWPKIYKEYEQYSLNILLRFLKCFPQAQA
SFPKFSTKKSNLEQDPEVKHQAVVIFNKVNEIINSMDNQEEIIKSLKDLS
QKHKTVFKVDSIWFKELSSIFVSTIDGGAEFEKLFSIICILLRSAY
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 chain1it2 Chain A Residue 147 [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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PDB1it2 Crystal structures of deoxy- and carbonmonoxyhemoglobin F1 from the hagfish Eptatretus burgeri
Resolution1.6 Å
Binding residue
(original residue number in PDB)		S51 F52 K54 Q71 V74 I75 K78 K102 H103 F107 V109 W113 F114 L142
Binding residue
(residue number reindexed from 1)		S51 F52 K54 Q71 V74 I75 K78 K102 H103 F107 V109 W113 F114 L142
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1it2, PDBe:1it2, PDBj:1it2
PDBsum1it2
PubMed11923284
UniProtQ7SID0|GLBF1_EPTBU Globin-F1

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